Online Demo Results

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C20H22B2F8N6Pd
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System triclinic
Value 1218.2
Units Angstrom^(3.0)
Raw Value 1218.2(1)
Raw Units Å3
Specifier V
error 0.1
Symbol P1̄
Specifier Space group
Value 9.8872
Units Angstrom^(1.0)
Raw Value 9.8872(5)
Raw Units Å
Specifier a
error 0.0005
Value 9.9387
Units Angstrom^(1.0)
Raw Value 9.9387(5)
Raw Units Å
Specifier b
error 0.0005
Value 12.7418
Units Angstrom^(1.0)
Raw Value 12.7418(6)
Raw Units Å
Specifier c
error 0.0006000000000000001
Value 86.26
Units Degrees^(1.0)
Raw Value 86.260(3)
Raw Units °
Specifier β
error 0.003
Value 77.79
Units Degrees^(1.0)
Raw Value 77.790(3)
Raw Units °
Specifier α
error 0.003
Value 85.324
Units Degrees^(1.0)
Raw Value 85.324(3)
Raw Units °
Specifier γ
error 0.003
Specifier Space group
Value 2.0
Raw Value 2
Specifier Z
Value 624.0
Raw Value 624.00
Specifier F(000)
Value 183.2
Units Kelvin^(1.0)
Raw Value 183.2
Raw Units K
Specifier T
Value 0.845
Units (10^3.0) * Meter^(-1.0)
Raw Value 0.845
Raw Units mm−1
Specifier μ(Mo-Kα)
Value 626.44
Raw Value 626.44
Specifier Formula weight
Table-standardization powered by TableDataExtractor, view originals here
Data Row Categories Column Categories
[{CCC}PdBr] 1 Complex
350 1 T(coal.)/K
70.9 1 ΔG†/kJ mol−1
d6-dmso 1 Solvent
[{CNC}PdCl]Cl 2 Complex
308 2 T(coal.)/K
59.3 2 ΔG†/kJ mol−1
CDCl3 2 Solvent
[{CNC}PdCl]OTs 3 Complex
343 3 T(coal.)/K
66.0 3 ΔG†/kJ mol−1
d6-dmso 3 Solvent
[{CNC}PdBr]Br 4 Complex
278 4 T(coal.)/K
52.9 4 ΔG†/kJ mol−1
CDCl3 4 Solvent
[{CNC}PdBr]OTs 5 Complex
373 5 T(coal.)/K
77.6 5 ΔG†/kJ mol−1
d6-dmso 5 Solvent
[{CNC}PdI]I 6 Complex
208 6 T(coal.)/K
41.9 6 ΔG†/kJ mol−1
CD2Cl2 6 Solvent
[{CNC}PdI]OTs 7 Complex
338 7 T(coal.)/K
70.9 7 ΔG†/kJ mol−1
d6-dmso 7 Solvent
[{CNC}Pd(OH2)][BF4]2 8 Complex
>353 8 T(coal.)/K
>73 8 ΔG†/kJ mol−1
CDCl3 8 Solvent
[{CNC}PdCl]Cl 9 Complex
303 9 T(coal.)/K
60.0 9 ΔG†/kJ mol−1
CD2Cl2 9 Solvent
[{CNC}Pd(py)][BF4]2 10 Complex
>403 10 T(coal.)/K
>73 10 ΔG†/kJ mol−1
d6-dmso 10 Solvent
[{CNC′}PdBr]Br 11 Complex
303 11 T(coal.)/K
57.4 11 ΔG†/kJ mol−1
CDCl3 11 Solvent
[{CNC}Pd(OH2)][BF4]2 12 Complex
343 12 T(coal.)/K
68.5 12 ΔG†/kJ mol−1
d6-dmso 12 Solvent
Data Row Categories Column Categories
2.060(4) Pd(1)–N(5) Bond lengths/Å
2.017(4) Pd(1)–N(6) Bond lengths/Å
2.021(4) Pd(1)–C(11) Bond lengths/Å
2.027(4) Pd(1)–C(21) Bond lengths/Å
Bond angles/deg. Bond angles/deg. Bond lengths/Å
87.8(2) N(5)–Pd(1)–C(11) Bond lengths/Å
88.4(2) N(5)–Pd(1)–C(21) Bond lengths/Å
92.1(2) N(6)–Pd(1)–C(11) Bond lengths/Å
91.8(2) N(6)–Pd(1)–C(21) Bond lengths/Å
178.5(2) N(5)–Pd(1)–N(6) Bond lengths/Å
175.6(2) C(11)–Pd(1)–C(21) Bond lengths/Å
Dihedral angles/deg. Dihedral angles/deg. Bond lengths/Å
−41.1(3) C(11)–Pd(1)–N(5)–C(1) Bond lengths/Å
−65.1(3) C(11)–Pd(1)–N(6)–C(1) Bond lengths/Å
40.4(4) N(6)–Pd(1)–C(11)–N(2) Bond lengths/Å
39.2(5) N(6)–Pd(1)–C(21)–N(4) Bond lengths/Å
Data Row Categories Column Categories
626.44 Formula weight C20H22B2F8N6Pd
0.07 × 0.07 × 0.12 Crystal dimensions/mm C20H22B2F8N6Pd
triclinic Crystal system C20H22B2F8N6Pd
P1̄ Space group C20H22B2F8N6Pd
9.8872(5) a/Å C20H22B2F8N6Pd
9.9387(5) b/Å C20H22B2F8N6Pd
12.7418(6) c/Å C20H22B2F8N6Pd
77.790(3) α/° C20H22B2F8N6Pd
86.260(3) β/° C20H22B2F8N6Pd
85.324(3) γ/° C20H22B2F8N6Pd
1218.2(1) V/Å3 C20H22B2F8N6Pd
2 Z C20H22B2F8N6Pd
624.00 F(000) C20H22B2F8N6Pd
183.2 T/K C20H22B2F8N6Pd
1.708 Dc/Mg m−3 C20H22B2F8N6Pd
0.845 μ(Mo-Kα)/mm−1 C20H22B2F8N6Pd
15462 No. collected reflections C20H22B2F8N6Pd
5578, 0.047 No. unique reflections, Rint C20H22B2F8N6Pd
3701 No. of observed reflections C20H22B2F8N6Pd
334 No. of refined parameters C20H22B2F8N6Pd
0.049 wR(F) C20H22B2F8N6Pd
0.041 R[I > 3σ(I)] C20H22B2F8N6Pd
1.18 Goodness-of-fit C20H22B2F8N6Pd
0.92, −0.50 (Δρ) max, min/e Å−3 C20H22B2F8N6Pd
Data Row Categories Column Categories
Bond lengths/Å Bond lengths/Å 1
Bond lengths/Å Bond lengths/Å GS(1Br)
Bond lengths/Å Bond lengths/Å 2
Bond lengths/Å Bond lengths/Å GS(2Br)
2.014 Pd–E 1
2.017 Pd–E GS(1Br)
2.066 Pd–E 2
2.093 Pd–E GS(2Br)
2.00 Pd–C(11) 1
2.035 Pd–C(11) GS(1Br)
2.020 Pd–C(11) 2
2.034 Pd–C(11) GS(2Br)
2.5388 Pd–Br 1
2.558 Pd–Br GS(1Br)
2.4250 Pd–Br 2
2.422 Pd–Br GS(2Br)
1.33 C(12)–C(13) 1
1.366 C(12)–C(13) GS(1Br)
1.328 C(12)–C(13) 2
1.358 C(12)–C(13) GS(2Br)
Bond angles/deg. Bond angles/deg. 1
Bond angles/deg. Bond angles/deg. GS(1Br)
Bond angles/deg. Bond angles/deg. 2
Bond angles/deg. Bond angles/deg. GS(2Br)
170.9 C(11)–Pd–C(21) 1
172.2 C(11)–Pd–C(21) GS(1Br)
173.2 C(11)–Pd–C(21) 2
174.9 C(11)–Pd–C(21) GS(2Br)
85.1 E–Pd–C(11) 1
86.1 E–Pd–C(11) GS(1Br)
86.7 E–Pd–C(11) 2
87.5 E–Pd–C(11) GS(2Br)
179.6 E–Pd–Br 1
180.0 E–Pd–Br GS(1Br)
178.9 E–Pd–Br 2
180.0 E–Pd–Br GS(2Br)
Dihedral angles/deg. Dihedral angles/deg. 1
Dihedral angles/deg. Dihedral angles/deg. GS(1Br)
Dihedral angles/deg. Dihedral angles/deg. 2
Dihedral angles/deg. Dihedral angles/deg. GS(2Br)
42.9 C(1)–E–Pd–C(11) 1
41.3 C(1)–E–Pd–C(11) GS(1Br)
40.6 C(1)–E–Pd–C(11) 2
41.0 C(1)–E–Pd–C(11) GS(2Br)
49.3 N(1)–C(7)–C(1)–C(6) 1
52.7 N(1)–C(7)–C(1)–C(6) GS(1Br)
57.2 N(1)–C(7)–C(1)–C(6) 2
56.3 N(1)–C(7)–C(1)–C(6) GS(2Br)
95.4 N(2)–C(11)–C(21)–N(4) 1
96.8 N(2)–C(11)–C(21)–N(4) GS(1Br)
101.3 N(2)–C(11)–C(21)–N(4) 2
91.8 N(2)–C(11)–C(21)–N(4) GS(2Br)
Data Row Categories Column Categories
2.428 Pd–X X = Cl , GS(1Cl)
2.449 Pd–X X = Cl , TS(1Cl)
2.445 Pd–X X = Cl , Int(1Cl)
2.558 Pd–X X = Br , GS(1Br)
2.595 Pd–X X = Br , TS(1Br)
2.581 Pd–X X = Br , Int(1Br)
2.742 Pd–X X = I , GS(1I)
2.783 Pd–X X = I , TS(1I)
2.774 Pd–X X = I , Int(1I)
2.015 Pd–C(6) X = Cl , GS(1Cl)
2.048 Pd–C(6) X = Cl , TS(1Cl)
2.055 Pd–C(6) X = Cl , Int(1Cl)
2.018 Pd–C(6) X = Br , GS(1Br)
2.049 Pd–C(6) X = Br , TS(1Br)
2.060 Pd–C(6) X = Br , Int(1Br)
2.020 Pd–C(6) X = I , GS(1I)
2.056 Pd–C(6) X = I , TS(1I)
2.065 Pd–C(6) X = I , Int(1I)
2.034 Pd–C(11) X = Cl , GS(1Cl)
2.016 Pd–C(11) X = Cl , TS(1Cl)
2.042 Pd–C(11) X = Cl , Int(1Cl)
2.035 Pd–C(11) X = Br , GS(1Br)
2.012 Pd–C(11) X = Br , TS(1Br)
2.037 Pd–C(11) X = Br , Int(1Br)
2.034 Pd–C(11) X = I , GS(1I)
2.015 Pd–C(11) X = I , TS(1I)
2.034 Pd–C(11) X = I , Int(1I)
2.034 Pd–C(21) X = Cl , GS(1Cl)
2.067 Pd–C(21) X = Cl , TS(1Cl)
2.042 Pd–C(21) X = Cl , Int(1Cl)
2.035 Pd–C(21) X = Br , GS(1Br)
2.067 Pd–C(21) X = Br , TS(1Br)
2.040 Pd–C(21) X = Br , Int(1Br)
2.034 Pd–C(21) X = I , GS(1I)
2.055 Pd–C(21) X = I , TS(1I)
2.034 Pd–C(21) X = I , Int(1I)
180.0 C(6)–Pd–X X = Cl , GS(1Cl)
158.9 C(6)–Pd–X X = Cl , TS(1Cl)
159.4 C(6)–Pd–X X = Cl , Int(1Cl)
180.0 C(6)–Pd–X X = Br , GS(1Br)
154.9 C(6)–Pd–X X = Br , TS(1Br)
156.2 C(6)–Pd–X X = Br , Int(1Br)
180.0 C(6)–Pd–X X = I , GS(1I)
151.6 C(6)–Pd–X X = I , TS(1I)
151.6 C(6)–Pd–X X = I , Int(1I)
173.2 C(11)–Pd–C(21) X = Cl , GS(1Cl)
159.6 C(11)–Pd–C(21) X = Cl , TS(1Cl)
157.3 C(11)–Pd–C(21) X = Cl , Int(1Cl)
172.2 C(11)–Pd–C(21) X = Br , GS(1Br)
159.6 C(11)–Pd–C(21) X = Br , TS(1Br)
156.5 C(11)–Pd–C(21) X = Br , Int(1Br)
171.5 C(11)–Pd–C(21) X = I , GS(1I)
158.7 C(11)–Pd–C(21) X = I , TS(1I)
156.0 C(11)–Pd–C(21) X = I , Int(1I)
−52.2 C(6)–C(1)–C(7)–N(1) X = Cl , GS(1Cl)
−54.8 C(6)–C(1)–C(7)–N(1) X = Cl , TS(1Cl)
−49.6 C(6)–C(1)–C(7)–N(1) X = Cl , Int(1Cl)
−52.7 C(6)–C(1)–C(7)–N(1) X = Br , GS(1Br)
−54.9 C(6)–C(1)–C(7)–N(1) X = Br , TS(1Br)
−50.5 C(6)–C(1)–C(7)–N(1) X = Br , Int(1Br)
−52.9 C(6)–C(1)–C(7)–N(1) X = I , GS(1I)
−55.1 C(6)–C(1)–C(7)–N(1) X = I , TS(1I)
−49.2 C(6)–C(1)–C(7)–N(1) X = I , Int(1I)
−52.2 C(6)–C(5)–C(8)–N(3) X = Cl , GS(1Cl)
33.2 C(6)–C(5)–C(8)–N(3) X = Cl , TS(1Cl)
49.7 C(6)–C(5)–C(8)–N(3) X = Cl , Int(1Cl)
−52.7 C(6)–C(5)–C(8)–N(3) X = Br , GS(1Br)
27.6 C(6)–C(5)–C(8)–N(3) X = Br , TS(1Br)
49.1 C(6)–C(5)–C(8)–N(3) X = Br , Int(1Br)
−52.9 C(6)–C(5)–C(8)–N(3) X = I , GS(1I)
27.2 C(6)–C(5)–C(8)–N(3) X = I , TS(1I)
49.2 C(6)–C(5)–C(8)–N(3) X = I , Int(1I)
Data Row Categories Column Categories
2.294 Pd–X GS(2Cl)
2.300 Pd–X TS(2Cl)
2.308 Pd–X Int(2Cl)
2.422 Pd–X GS(2Br)
2.436 Pd–X TS(2Br)
2.437 Pd–X Int(2Br)
2.607 Pd–X GS(2I)
2.630 Pd–X TS(2I)
2.626 Pd–X Int(2I)
2.081 Pd–N(5) GS(2Cl)
2.159 Pd–N(5) TS(2Cl)
2.174 Pd–N(5) Int(2Cl)
2.093 Pd–N(5) GS(2Br)
2.167 Pd–N(5) TS(2Br)
2.193 Pd–N(5) Int(2Br)
2.104 Pd–N(5) GS(2I)
2.182 Pd–N(5) TS(2I)
2.226 Pd–N(5) Int(2I)
2.031 Pd–C(11) GS(2Cl)
2.029 Pd–C(11) TS(2Cl)
2.046 Pd–C(11) Int(2Cl)
2.034 Pd–C(11) GS(2Br)
2.021 Pd–C(11) TS(2Br)
2.046 Pd–C(11) Int(2Br)
2.037 Pd–C(11) GS(2I)
2.013 Pd–C(11) TS(2I)
2.035 Pd–C(11) Int(2I)
2.031 Pd–C(21) GS(2Cl)
2.064 Pd–C(21) TS(2Cl)
2.046 Pd–C(21) Int(2Cl)
2.034 Pd–C(21) GS(2Br)
2.068 Pd–C(21) TS(2Br)
2.037 Pd–C(21) Int(2Br)
2.037 Pd–C(21) GS(2I)
2.067 Pd–C(21) TS(2I)
2.035 Pd–C(21) Int(2I)
180.0 N(5)–Pd-X GS(2Cl)
162.3 N(5)–Pd-X TS(2Cl)
158.6 N(5)–Pd-X Int(2Cl)
180.0 N(5)–Pd-X GS(2Br)
158.8 N(5)–Pd-X TS(2Br)
155.1 N(5)–Pd-X Int(2Br)
180.0 N(5)–Pd-X GS(2I)
153.5 N(5)–Pd-X TS(2I)
147.9 N(5)–Pd-X Int(2I)
175.8 C(11)–Pd–C(21) GS(2Cl)
163.6 C(11)–Pd–C(21) TS(2Cl)
161.0 C(11)–Pd–C(21) Int(2Cl)
174.9 C(11)–Pd–C(21) GS(2Br)
163.8 C(11)–Pd–C(21) TS(2Br)
161.1 C(11)–Pd–C(21) Int(2Br)
173.8 C(11)–Pd–C(21) GS(2I)
164.1 C(11)–Pd–C(21) TS(2I)
160.8 C(11)–Pd–C(21) Int(2I)
−55.9 N(5)–C(1)–C(7)–N(1) GS(2Cl)
−66.5 N(5)–C(1)–C(7)–N(1) TS(2Cl)
−61.3 N(5)–C(1)–C(7)–N(1) Int(2Cl)
−56.4 N(5)–C(1)–C(7)–N(1) GS(2Br)
−67.2 N(5)–C(1)–C(7)–N(1) TS(2Br)
−61.2 N(5)–C(1)–C(7)–N(1) Int(2Br)
−56.9 N(5)–C(1)–C(7)–N(1) GS(2I)
−66.4 N(5)–C(1)–C(7)–N(1) TS(2I)
−60.9 N(5)–C(1)–C(7)–N(1) Int(2I)
−55.9 N(5)–C(5)–C(8)–N(3) GS(2Cl)
50.9 N(5)–C(5)–C(8)–N(3) TS(2Cl)
61.3 N(5)–C(5)–C(8)–N(3) Int(2Cl)
−56.4 N(5)–C(5)–C(8)–N(3) GS(2Br)
43.6 N(5)–C(5)–C(8)–N(3) TS(2Br)
61.7 N(5)–C(5)–C(8)–N(3) Int(2Br)
−56.9 N(5)–C(5)–C(8)–N(3) GS(2I)
33.2 N(5)–C(5)–C(8)–N(3) TS(2I)
60.9 N(5)–C(5)–C(8)–N(3) Int(2I)
Data Row Categories Column Categories
69.9 X = Cl [{CCC}PdX] , ΔE† , GP
69.5 X = Cl [{CCC}PdX] , ΔE† , PCM
68.0 X = Cl [{CCC}PdX] , ΔE , GP
68.9 X = Cl [{CCC}PdX] , ΔE , PCM
73.2 X = Cl [{CNC}PdX]+ , ΔE† , GP
75.5 X = Cl [{CNC}PdX]+ , ΔE† , PCM
74.9 X = Cl [{CNC}PdX]+ , ΔE , GP
71.8 X = Cl [{CNC}PdX]+ , ΔE , PCM
71.4 X = Br [{CCC}PdX] , ΔE† , GP
72.3 X = Br [{CCC}PdX] , ΔE† , PCM
68.2 X = Br [{CCC}PdX] , ΔE , GP
71.2 X = Br [{CCC}PdX] , ΔE , PCM
73.0 X = Br [{CNC}PdX]+ , ΔE† , GP
75.3 X = Br [{CNC}PdX]+ , ΔE† , PCM
72.3 X = Br [{CNC}PdX]+ , ΔE , GP
66.6 X = Br [{CNC}PdX]+ , ΔE , PCM
72.5 X = I [{CCC}PdX] , ΔE† , GP
72.4 X = I [{CCC}PdX] , ΔE† , PCM
69.0 X = I [{CCC}PdX] , ΔE , GP
66.5 X = I [{CCC}PdX] , ΔE , PCM
72.9 X = I [{CNC}PdX]+ , ΔE† , GP
79.3 X = I [{CNC}PdX]+ , ΔE† , PCM
69.7 X = I [{CNC}PdX]+ , ΔE , GP
67.2 X = I [{CNC}PdX]+ , ΔE , PCM
Data Row Categories Column Categories
2.390 Pd–X X = Cl , GS(2Cl2)
2.367 Pd–X X = Cl , TS(2Cl2)
2.370 Pd–X X = Cl , Int(2Cl2)
2.531 Pd–X X = Br , GS(2Br2)
2.503 Pd–X X = Br , TS(2Br2)
2.505 Pd–X X = Br , Int(2Br2)
2.730 Pd–X X = I , GS(2I2)
2.695 Pd–X X = I , TS(2I2)
2.695 Pd–X X = I , Int(2I2)
2.578 Pd–N(5) X = Cl , GS(2Cl2)
2.657 Pd–N(5) X = Cl , TS(2Cl2)
2.753 Pd–N(5) X = Cl , Int(2Cl2)
2.554 Pd–N(5) X = Br , GS(2Br2)
2.635 Pd–N(5) X = Br , TS(2Br2)
2.735 Pd–N(5) X = Br , Int(2Br2)
2.525 Pd–N(5) X = I , GS(2I2)
2.605 Pd–N(5) X = I , TS(2I2)
2.713 Pd–N(5) X = I , Int(2I2)
2.015 Pd–C(11) X = Cl , GS(2Cl2)
2.016 Pd–C(11) X = Cl , TS(2Cl2)
2.023 Pd–C(11) X = Cl , Int(2Cl2)
2.015 Pd–C(11) X = Br , GS(2Br2)
2.015 Pd–C(11) X = Br , TS(2Br2)
2.021 Pd–C(11) X = Br , Int(2Br2)
2.017 Pd–C(11) X = I , GS(2I2)
2.016 Pd–C(11) X = I , TS(2I2)
2.022 Pd–C(11) X = I , Int(2I2)
2.023 Pd–C(21) X = Cl , GS(2Cl2)
2.021 Pd–C(21) X = Cl , TS(2Cl2)
2.022 Pd–C(21) X = Cl , Int(2Cl2)
2.020 Pd–C(21) X = Br , GS(2Br2)
2.020 Pd–C(21) X = Br , TS(2Br2)
2.021 Pd–C(21) X = Br , Int(2Br2)
2.018 Pd–C(21) X = I , GS(2I2)
2.018 Pd–C(21) X = I , TS(2I2)
2.022 Pd–C(21) X = I , Int(2I2)
94.4 N(5)–Pd–X X = Cl , GS(2Cl2)
93.9 N(5)–Pd–X X = Cl , TS(2Cl2)
99.0 N(5)–Pd–X X = Cl , Int(2Cl2)
96.3 N(5)–Pd–X X = Br , GS(2Br2)
94.2 N(5)–Pd–X X = Br , TS(2Br2)
99.3 N(5)–Pd–X X = Br , Int(2Br2)
98.7 N(5)–Pd–X X = I , GS(2I2)
94.9 N(5)–Pd–X X = I , TS(2I2)
100.2 N(5)–Pd–X X = I , Int(2I2)
85.4 N(5)–Pd–C(11) X = Cl , GS(2Cl2)
90.7 N(5)–Pd–C(11) X = Cl , TS(2Cl2)
88.1 N(5)–Pd–C(11) X = Cl , Int(2Cl2)
85.3 N(5)–Pd–C(11) X = Br , GS(2Br2)
90.5 N(5)–Pd–C(11) X = Br , TS(2Br2)
88.3 N(5)–Pd–C(11) X = Br , Int(2Br2)
86.0 N(5)–Pd–C(11) X = I , GS(2I2)
90.5 N(5)–Pd–C(11) X = I , TS(2I2)
88.5 N(5)–Pd–C(11) X = I , Int(2I2)
168.6 C(11)–Pd–C(21) X = Cl , GS(2Cl2)
172.0 C(11)–Pd–C(21) X = Cl , TS(2Cl2)
175.4 C(11)–Pd–C(21) X = Cl , Int(2Cl2)
169.9 C(11)–Pd–C(21) X = Br , GS(2Br2)
172.3 C(11)–Pd–C(21) X = Br , TS(2Br2)
176.1 C(11)–Pd–C(21) X = Br , Int(2Br2)
171.9 C(11)–Pd–C(21) X = I , GS(2I2)
173.2 C(11)–Pd–C(21) X = I , TS(2I2)
176.5 C(11)–Pd–C(21) X = I , Int(2I2)
−63.1 N(5)–C(1)–C(7)–N(1) X = Cl , GS(2Cl2)
−94.4 N(5)–C(1)–C(7)–N(1) X = Cl , TS(2Cl2)
−93.1 N(5)–C(1)–C(7)–N(1) X = Cl , Int(2Cl2)
−56.9 N(5)–C(1)–C(7)–N(1) X = Br , GS(2Br2)
−91.3 N(5)–C(1)–C(7)–N(1) X = Br , TS(2Br2)
−92.3 N(5)–C(1)–C(7)–N(1) X = Br , Int(2Br2)
−53.2 N(5)–C(1)–C(7)–N(1) X = I , GS(2I2)
−87.4 N(5)–C(1)–C(7)–N(1) X = I , TS(2I2)
−90.7 N(5)–C(1)–C(7)–N(1) X = I , Int(2I2)
−47.0 N(5)–C(5)–C(8)–N(3) X = Cl , GS(2Cl2)
31.1 N(5)–C(5)–C(8)–N(3) X = Cl , TS(2Cl2)
93.2 N(5)–C(5)–C(8)–N(3) X = Cl , Int(2Cl2)
−51.6 N(5)–C(5)–C(8)–N(3) X = Br , GS(2Br2)
24.8 N(5)–C(5)–C(8)–N(3) X = Br , TS(2Br2)
92.3 N(5)–C(5)–C(8)–N(3) X = Br , Int(2Br2)
−53.0 N(5)–C(5)–C(8)–N(3) X = I , GS(2I2)
19.2 N(5)–C(5)–C(8)–N(3) X = I , TS(2I2)
90.7 N(5)–C(5)–C(8)–N(3) X = I , Int(2I2)
Data Row Categories Column Categories
11.2 X = Cl ΔE† , GP
10.4 X = Cl ΔE† , PCM
0.2 X = Cl ΔE , GP
0.8 X = Cl ΔE , PCM
10.3 X = Br ΔE† , GP
11.9 X = Br ΔE† , PCM
−4.1 X = Br ΔE , GP
−1.4 X = Br ΔE , PCM
10.1 X = I ΔE† , GP
12.8 X = I ΔE† , PCM
−8.0 X = I ΔE , GP
−3.0 X = I ΔE , PCM
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DOI 10.1039/b210784h
Journal Dalton Transactions
Volume 0
Issue 5
First Page 831
Last Page 838
Publisher Royal Society of Chemistry
Published Date 2003-02-24
Authors John R. Miecznikowski; Stephan Gründemann; Martin Albrecht; Claire Mégret; Eric Clot; Jack W. Faller; Odile Eisenstein; Robert H. Crabtree; John R. Miecznikowski; Stephan Gründemann; Martin Albrecht; Claire Mégret; Eric Clot; Jack W. Faller; Odile Eisenstein; Robert H. Crabtree
Title Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes
URL HTML http://pubs.rsc.org/en/Content/ArticleLanding/2003/DT/B210784H
URL PDF http://pubs.rsc.org/en/Content/ArticlePDF/2003/DT/B210784H

Abbreviations

CCC ( η3-C,C′,C″
CNC (η3-C,C′,N)(2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)
N(1) −35.5(3) ° and N(5) – Pd(1)
C(1) −41.1(3) ° and C(11)
PES potential energy surface
RECP relativistic effective core potential
DEPT distortionless enhancement of polarization transfer
S-C-(CH)2 S ) , 141.66 ( Cpara ) , 137.46 ( C-CH3 ) , 127.96
S-C-(CH)2 C-S ) , 141.78 ( Cpara ) , 137.64 ( C-CH3 ) , 128.09
S-C-(CH)2 S-C ) , 142.12 ( Cpara ) , 137.86 ( C-CH3 ) , 128.38

Quantity Definitions

η3-C,C′,C″ CCC =
(η3-C,C′,N)(2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine) =
Table pincer
Table intermediate Int(1X)
ΔE activation energy
ΔG experiment
Table activation energy
Table TS
Table energy pattern
TS(2□) transition state
Table experimental work
Tables neutral ligand XIS
Table CCC pincer
Table bond distance
Table I
Table GS(2X2)
Table energy pattern
α f polarization function
α polarization d function
Mo-Kα Nonius KappaCCD
SORTAV absorption
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR
δ NMR

Chemical Entity Mentions

halide
acetone
C(21)–Pd–Br
Cortho
1H
NCH2CH2CH2CH3
CH3-C
Br
1-butylimidazole
halides
N
imidazole
2H
C(11)–Pd–C(21)
CNC
DMSO-d6
Cl
pyridine
tridentate
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)chloropalladium(II)(1+) tosylate
CH2
NCH3
DMSO
CH2Cl2/pentane
tosylate
py-CH2-N
Pd
Et2O
CHCl3
H3C-C-(CH)2
2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}phenyl
carbenes
13C{1H}
[{CNC}Pd(C5H5N)][BF4]2
CH3
[{CNC}Pd(solvent)](BF4)2
tosylate-H
2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}phenyl)bromopalladium(II
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)aquapalladium(II)(2+) fluoroborate
Pd{CCC}Br
{CCC}Pd(XIS)
Pd–C(11)
C22H24N5IO3PdS·H2O
−20 °C
Pd{CNC}Br+
pyCH2N
H
odile.eisenstein
C(6)–Pd–Br
diethyl ether
η3-C,C′,N)(2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine
aryl C(6)
AgOTs
iodide
SiMe4
Celite
{CNC′}2
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)bromopalladium(II)(1+) tosylate
Pd pincer
d6-dmso
EtOH
NaOTs
CH2Cl2
methyl
CH2Cl2/Et2O
2Br−
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)iodopalladium(II)(1+) iodide
NCHN
4-coordinate
Pd{CEC}Br, GS(1Br) (E = C)
{CNC}PdX2
bromide
[{CNC}PdCl]Cl
Pd(1)–N(5)
[{CNC}PdBr]Br
[{CNC}Pd(OH2)]+
{CNC}Pd(XIS)][XOS
Pd(OAc)2
methanol/Et2O
AgBF4
C-CH3
Pd–N(5)
Me
chloro
XOS
py-CH2N
1,4-dioxane
pyridine N(5)
2,6-bis(bromomethyl)pyridine
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)iodopalladium(II)(1+) tosylate
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)pyridinepalladium(II)(2+) fluoroborate
aryl
methanol
N-methyl
Pd{CEC}Br
acetone/Et2O
[{CNC}PdX]+
Pd–C(11)–N(2)
Pd⋯C(14)
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)chloropalladium(II)(1+) chloride
CD2Cl2
Hydrogen
Pd–C(6)
NCHHCH2CH2CH3
hydrogen
GS(1Br)
Pd(II)
(η3-C,C′,N)(2,6-Bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)bromopalladium(II)(1+) bromide
carbene
[{CNC}Pd(C5H5N)](BF4)2
1-methylimidazole
N(4)
Iodide
Pd{CNC}2+
n-Bu
Pd–Br
NaI
Cedex
palladium
CINES
R = Me
C15H17N5Cl2Pd1·1H2O
pyridine N
C22H24BrN5O3PdS·CH3OH
2,6-bis(chloromethyl)pyridine
Pd–C(21)
[(CNC)Pd(py)](BF4)2
C21H29Br2N5Pd
C(6)
NHCN
C(6)–Pd–C(21)
carbons
η3-C,C′,N)(2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)bromopalladium(II)(1+
CH2 H
Pd{CNC}Br
chloride
(627.56)·0.5EtOH
methylene

CDE v2 Output

[
  {
    "Document": {
      "abbreviation_definitions": [
        {
          "abbreviation": "CCC",
          "long_form": "( η3-C,C′,C″"
        },
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          "abbreviation": "CNC",
          "long_form": "(η3-C,C′,N)(2,6-bis{[N-methyl-N′-methylene]imidazol-2-ylidene}pyridine)"
        },
        {
          "abbreviation": "N(1)",
          "long_form": "−35.5(3) ° and N(5) – Pd(1)"
        },
        {
          "abbreviation": "C(1)",
          "long_form": "−41.1(3) ° and C(11)"
        },
        {
          "abbreviation": "PES",
          "long_form": "potential energy surface"
        },
        {
          "abbreviation": "RECP",
          "long_form": "relativistic effective core potential"
        },
        {
          "abbreviation": "DEPT",
          "long_form": "distortionless enhancement of polarization transfer"
        },
        {
          "abbreviation": "S-C-(CH)2",
          "long_form": "S ) , 141.66 ( Cpara ) , 137.46 ( C-CH3 ) , 127.96"
        },
        {
          "abbreviation": "S-C-(CH)2",
          "long_form": "C-S ) , 141.78 ( Cpara ) , 137.64 ( C-CH3 ) , 128.09"
        },
        {
          "abbreviation": "S-C-(CH)2",
          "long_form": "S-C ) , 142.12 ( Cpara ) , 137.86 ( C-CH3 ) , 128.38"
        }
      ],
      "authors": [
        "John R. Miecznikowski",
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        "Martin Albrecht",
        "Claire Mégret",
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        "Odile Eisenstein",
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      "definitions": [
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          "definition": "CCC =",
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              "lattice_param_c": {
                "CellLengthC": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "error": 0.0006000000000000001,
                  "raw_units": "Å",
                  "raw_value": "12.7418(6)",
                  "specifier": "c",
                  "units": "Angstrom^(1.0)",
                  "value": [
                    12.7418
                  ]
                }
              },
              "lattice_param_gamma": {
                "CellAngleGamma": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "error": 0.003,
                  "raw_units": "°",
                  "raw_value": "85.324(3)",
                  "specifier": "γ",
                  "units": "Degrees^(1.0)",
                  "value": [
                    85.324
                  ]
                }
              },
              "space_group": {
                "SpaceGroup": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "specifier": "Space group",
                  "symbol": "P1̄"
                }
              },
              "specifier": "Crystal system",
              "system": "triclinic"
            }
          },
          "compound": {
            "Compound": {
              "names": [
                "C20H22B2F8N6Pd"
              ],
              "smiles": []
            },
            "elements": [
              "N",
              "F",
              "Pd",
              "C",
              "H",
              "B"
            ]
          },
          "diffraction_params": {
            "DiffractionParams": {
              "absorption_coefficient": {
                "AbsorptionCoefficient": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "raw_units": "mm−1",
                  "raw_value": "0.845",
                  "specifier": "μ(Mo-Kα)",
                  "units": "(10^3.0) * Meter^(-1.0)",
                  "value": [
                    0.845
                  ]
                }
              },
              "applied_temperature": {
                "AppliedTemperature": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "raw_units": "K",
                  "raw_value": "183.2",
                  "specifier": "T",
                  "units": "Kelvin^(1.0)",
                  "value": [
                    183.2
                  ]
                }
              },
              "compound": {
                "Compound": {
                  "names": [
                    "C20H22B2F8N6Pd"
                  ]
                }
              },
              "specifier": "Space group",
              "structure_factor": {
                "F": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "raw_value": "624.00",
                  "specifier": "F(000)",
                  "value": [
                    624.0
                  ]
                }
              },
              "z": {
                "Z": {
                  "compound": {
                    "Compound": {
                      "names": [
                        "C20H22B2F8N6Pd"
                      ]
                    }
                  },
                  "raw_value": "2",
                  "specifier": "Z",
                  "value": [
                    2.0
                  ]
                }
              }
            }
          },
          "formula_weight_no_dim": {
            "FormulaWeightNoDim": {
              "compound": {
                "Compound": {
                  "names": [
                    "C20H22B2F8N6Pd"
                  ]
                }
              },
              "raw_value": "626.44",
              "specifier": "Formula weight",
              "value": [
                626.44
              ]
            }
          },
          "specifier": "Space group"
        }
      }
    ],
    "tables": [
      {
        "caption": "Table 1 Data on the fluxionality",
        "heading": 0,
        "tde_raw_table": [
          [
            "Entry",
            "Complex",
            "T(coal.)/K",
            "ΔG†/kJ mol−1",
            "Solvent"
          ],
          [
            "1",
            "[{CCC}PdBr]",
            "350",
            "70.9",
            "d6-dmso"
          ],
          [
            "2",
            "[{CNC}PdCl]Cl",
            "308",
            "59.3",
            "CDCl3"
          ],
          [
            "3",
            "[{CNC}PdCl]OTs",
            "343",
            "66.0",
            "d6-dmso"
          ],
          [
            "4",
            "[{CNC}PdBr]Br",
            "278",
            "52.9",
            "CDCl3"
          ],
          [
            "5",
            "[{CNC}PdBr]OTs",
            "373",
            "77.6",
            "d6-dmso"
          ],
          [
            "6",
            "[{CNC}PdI]I",
            "208",
            "41.9",
            "CD2Cl2"
          ],
          [
            "7",
            "[{CNC}PdI]OTs",
            "338",
            "70.9",
            "d6-dmso"
          ],
          [
            "8",
            "[{CNC}Pd(OH2)][BF4]2",
            "\u003e353",
            "\u003e73",
            "CDCl3"
          ],
          [
            "9",
            "[{CNC}PdCl]Cl",
            "303",
            "60.0",
            "CD2Cl2"
          ],
          [
            "10",
            "[{CNC}Pd(py)][BF4]2",
            "\u003e403",
            "\u003e73",
            "d6-dmso"
          ],
          [
            "11",
            "[{CNC′}PdBr]Br",
            "303",
            "57.4",
            "CDCl3"
          ],
          [
            "12",
            "[{CNC}Pd(OH2)][BF4]2",
            "343",
            "68.5",
            "d6-dmso"
          ]
        ],
        "tde_table": [
          [
            "[{CCC}PdBr]",
            [
              "1"
            ],
            [
              "Complex"
            ]
          ],
          [
            "350",
            [
              "1"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "70.9",
            [
              "1"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "1"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdCl]Cl",
            [
              "2"
            ],
            [
              "Complex"
            ]
          ],
          [
            "308",
            [
              "2"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "59.3",
            [
              "2"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CDCl3",
            [
              "2"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdCl]OTs",
            [
              "3"
            ],
            [
              "Complex"
            ]
          ],
          [
            "343",
            [
              "3"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "66.0",
            [
              "3"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "3"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdBr]Br",
            [
              "4"
            ],
            [
              "Complex"
            ]
          ],
          [
            "278",
            [
              "4"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "52.9",
            [
              "4"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CDCl3",
            [
              "4"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdBr]OTs",
            [
              "5"
            ],
            [
              "Complex"
            ]
          ],
          [
            "373",
            [
              "5"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "77.6",
            [
              "5"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "5"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdI]I",
            [
              "6"
            ],
            [
              "Complex"
            ]
          ],
          [
            "208",
            [
              "6"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "41.9",
            [
              "6"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CD2Cl2",
            [
              "6"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdI]OTs",
            [
              "7"
            ],
            [
              "Complex"
            ]
          ],
          [
            "338",
            [
              "7"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "70.9",
            [
              "7"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "7"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}Pd(OH2)][BF4]2",
            [
              "8"
            ],
            [
              "Complex"
            ]
          ],
          [
            "\u003e353",
            [
              "8"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "\u003e73",
            [
              "8"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CDCl3",
            [
              "8"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}PdCl]Cl",
            [
              "9"
            ],
            [
              "Complex"
            ]
          ],
          [
            "303",
            [
              "9"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "60.0",
            [
              "9"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CD2Cl2",
            [
              "9"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}Pd(py)][BF4]2",
            [
              "10"
            ],
            [
              "Complex"
            ]
          ],
          [
            "\u003e403",
            [
              "10"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "\u003e73",
            [
              "10"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "10"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC′}PdBr]Br",
            [
              "11"
            ],
            [
              "Complex"
            ]
          ],
          [
            "303",
            [
              "11"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "57.4",
            [
              "11"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "CDCl3",
            [
              "11"
            ],
            [
              "Solvent"
            ]
          ],
          [
            "[{CNC}Pd(OH2)][BF4]2",
            [
              "12"
            ],
            [
              "Complex"
            ]
          ],
          [
            "343",
            [
              "12"
            ],
            [
              "T(coal.)/K"
            ]
          ],
          [
            "68.5",
            [
              "12"
            ],
            [
              "ΔG†/kJ mol−1"
            ]
          ],
          [
            "d6-dmso",
            [
              "12"
            ],
            [
              "Solvent"
            ]
          ]
        ]
      },
      {
        "caption": "Table 2 Selected bond lengths and angles for complex [{CNC}Pd(C5H4N)][BF4]2",
        "heading": 0,
        "tde_raw_table": [
          [
            "Bond lengths/Å",
            "Bond lengths/Å"
          ],
          [
            "Pd(1)–N(5)",
            "2.060(4)"
          ],
          [
            "Pd(1)–N(6)",
            "2.017(4)"
          ],
          [
            "Pd(1)–C(11)",
            "2.021(4)"
          ],
          [
            "Pd(1)–C(21)",
            "2.027(4)"
          ],
          [
            "Bond angles/deg.",
            "Bond angles/deg."
          ],
          [
            "N(5)–Pd(1)–C(11)",
            "87.8(2)"
          ],
          [
            "N(5)–Pd(1)–C(21)",
            "88.4(2)"
          ],
          [
            "N(6)–Pd(1)–C(11)",
            "92.1(2)"
          ],
          [
            "N(6)–Pd(1)–C(21)",
            "91.8(2)"
          ],
          [
            "N(5)–Pd(1)–N(6)",
            "178.5(2)"
          ],
          [
            "C(11)–Pd(1)–C(21)",
            "175.6(2)"
          ],
          [
            "Dihedral angles/deg.",
            "Dihedral angles/deg."
          ],
          [
            "C(11)–Pd(1)–N(5)–C(1)",
            "−41.1(3)"
          ],
          [
            "C(11)–Pd(1)–N(6)–C(1)",
            "−65.1(3)"
          ],
          [
            "N(6)–Pd(1)–C(11)–N(2)",
            "40.4(4)"
          ],
          [
            "N(6)–Pd(1)–C(21)–N(4)",
            "39.2(5)"
          ]
        ],
        "tde_table": [
          [
            "2.060(4)",
            [
              "Pd(1)–N(5)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "2.017(4)",
            [
              "Pd(1)–N(6)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "2.021(4)",
            [
              "Pd(1)–C(11)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "2.027(4)",
            [
              "Pd(1)–C(21)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "Bond angles/deg.",
            [
              "Bond angles/deg."
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "87.8(2)",
            [
              "N(5)–Pd(1)–C(11)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "88.4(2)",
            [
              "N(5)–Pd(1)–C(21)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "92.1(2)",
            [
              "N(6)–Pd(1)–C(11)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "91.8(2)",
            [
              "N(6)–Pd(1)–C(21)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "178.5(2)",
            [
              "N(5)–Pd(1)–N(6)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "175.6(2)",
            [
              "C(11)–Pd(1)–C(21)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "Dihedral angles/deg.",
            [
              "Dihedral angles/deg."
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "−41.1(3)",
            [
              "C(11)–Pd(1)–N(5)–C(1)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "−65.1(3)",
            [
              "C(11)–Pd(1)–N(6)–C(1)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "40.4(4)",
            [
              "N(6)–Pd(1)–C(11)–N(2)"
            ],
            [
              "Bond lengths/Å"
            ]
          ],
          [
            "39.2(5)",
            [
              "N(6)–Pd(1)–C(21)–N(4)"
            ],
            [
              "Bond lengths/Å"
            ]
          ]
        ]
      },
      {
        "caption": "Table 3 Crystal data and structure refinement for [{CNC}Pd(C5H4N)][BF4]2",
        "heading": 0,
        "tde_raw_table": [
          [
            "Formula",
            "C20H22B2F8N6Pd"
          ],
          [
            "Formula weight",
            "626.44"
          ],
          [
            "Crystal dimensions/mm",
            "0.07 × 0.07 × 0.12"
          ],
          [
            "Crystal system",
            "triclinic"
          ],
          [
            "Space group",
            "P1̄"
          ],
          [
            "a/Å",
            "9.8872(5)"
          ],
          [
            "b/Å",
            "9.9387(5)"
          ],
          [
            "c/Å",
            "12.7418(6)"
          ],
          [
            "α/°",
            "77.790(3)"
          ],
          [
            "β/°",
            "86.260(3)"
          ],
          [
            "γ/°",
            "85.324(3)"
          ],
          [
            "V/Å3",
            "1218.2(1)"
          ],
          [
            "Z",
            "2"
          ],
          [
            "F(000)",
            "624.00"
          ],
          [
            "T/K",
            "183.2"
          ],
          [
            "Dc/Mg m−3",
            "1.708"
          ],
          [
            "μ(Mo-Kα)/mm−1",
            "0.845"
          ],
          [
            "No. collected reflections",
            "15462"
          ],
          [
            "No. unique reflections, Rint",
            "5578, 0.047"
          ],
          [
            "No. of observed reflections",
            "3701"
          ],
          [
            "No. of refined parameters",
            "334"
          ],
          [
            "wR(F)",
            "0.049"
          ],
          [
            "R[I \u003e 3σ(I)]",
            "0.041"
          ],
          [
            "Goodness-of-fit",
            "1.18"
          ],
          [
            "(Δρ) max, min/e Å−3",
            "0.92, −0.50"
          ]
        ],
        "tde_table": [
          [
            "626.44",
            [
              "Formula weight"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "0.07 × 0.07 × 0.12",
            [
              "Crystal dimensions/mm"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "triclinic",
            [
              "Crystal system"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "P1̄",
            [
              "Space group"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "9.8872(5)",
            [
              "a/Å"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "9.9387(5)",
            [
              "b/Å"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "12.7418(6)",
            [
              "c/Å"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "77.790(3)",
            [
              "α/°"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "86.260(3)",
            [
              "β/°"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "85.324(3)",
            [
              "γ/°"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "1218.2(1)",
            [
              "V/Å3"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "2",
            [
              "Z"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "624.00",
            [
              "F(000)"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "183.2",
            [
              "T/K"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "1.708",
            [
              "Dc/Mg m−3"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "0.845",
            [
              "μ(Mo-Kα)/mm−1"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "15462",
            [
              "No. collected reflections"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "5578, 0.047",
            [
              "No. unique reflections, Rint"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "3701",
            [
              "No. of observed reflections"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "334",
            [
              "No. of refined parameters"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "0.049",
            [
              "wR(F)"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "0.041",
            [
              "R[I \u003e 3σ(I)]"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "1.18",
            [
              "Goodness-of-fit"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ],
          [
            "0.92, −0.50",
            [
              "(Δρ) max, min/e Å−3"
            ],
            [
              "C20H22B2F8N6Pd"
            ]
          ]
        ]
      },
      {
        "caption": "Table 4 Comparison of experimental bond distances and angles for Pd{CEC}Br, 1\n(E = C), and [Pd{CEC}Br][Br], 2\n(E = N), with that of the calculated complexes Pd{CEC}Br, GS(1Br)\n(E = C), and Pd{CEC}Br+,GS(2Br)\n(E = N)",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "1",
            "GS(1Br)",
            "2",
            "GS(2Br)"
          ],
          [
            "Bond lengths/Å",
            "Bond lengths/Å",
            "Bond lengths/Å",
            "Bond lengths/Å",
            "Bond lengths/Å"
          ],
          [
            "Pd–E",
            "2.014",
            "2.017",
            "2.066",
            "2.093"
          ],
          [
            "Pd–C(11)",
            "2.00",
            "2.035",
            "2.020",
            "2.034"
          ],
          [
            "Pd–Br",
            "2.5388",
            "2.558",
            "2.4250",
            "2.422"
          ],
          [
            "C(12)–C(13)",
            "1.33",
            "1.366",
            "1.328",
            "1.358"
          ],
          [
            "Bond angles/deg.",
            "Bond angles/deg.",
            "Bond angles/deg.",
            "Bond angles/deg.",
            "Bond angles/deg."
          ],
          [
            "C(11)–Pd–C(21)",
            "170.9",
            "172.2",
            "173.2",
            "174.9"
          ],
          [
            "E–Pd–C(11)",
            "85.1",
            "86.1",
            "86.7",
            "87.5"
          ],
          [
            "E–Pd–Br",
            "179.6",
            "180.0",
            "178.9",
            "180.0"
          ],
          [
            "Dihedral angles/deg.",
            "Dihedral angles/deg.",
            "Dihedral angles/deg.",
            "Dihedral angles/deg.",
            "Dihedral angles/deg."
          ],
          [
            "C(1)–E–Pd–C(11)",
            "42.9",
            "41.3",
            "40.6",
            "41.0"
          ],
          [
            "N(1)–C(7)–C(1)–C(6)",
            "49.3",
            "52.7",
            "57.2",
            "56.3"
          ],
          [
            "N(2)–C(11)–C(21)–N(4)",
            "95.4",
            "96.8",
            "101.3",
            "91.8"
          ]
        ],
        "tde_table": [
          [
            "Bond lengths/Å",
            [
              "Bond lengths/Å"
            ],
            [
              "1"
            ]
          ],
          [
            "Bond lengths/Å",
            [
              "Bond lengths/Å"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "Bond lengths/Å",
            [
              "Bond lengths/Å"
            ],
            [
              "2"
            ]
          ],
          [
            "Bond lengths/Å",
            [
              "Bond lengths/Å"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.014",
            [
              "Pd–E"
            ],
            [
              "1"
            ]
          ],
          [
            "2.017",
            [
              "Pd–E"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "2.066",
            [
              "Pd–E"
            ],
            [
              "2"
            ]
          ],
          [
            "2.093",
            [
              "Pd–E"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.00",
            [
              "Pd–C(11)"
            ],
            [
              "1"
            ]
          ],
          [
            "2.035",
            [
              "Pd–C(11)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "2.020",
            [
              "Pd–C(11)"
            ],
            [
              "2"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(11)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.5388",
            [
              "Pd–Br"
            ],
            [
              "1"
            ]
          ],
          [
            "2.558",
            [
              "Pd–Br"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "2.4250",
            [
              "Pd–Br"
            ],
            [
              "2"
            ]
          ],
          [
            "2.422",
            [
              "Pd–Br"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "1.33",
            [
              "C(12)–C(13)"
            ],
            [
              "1"
            ]
          ],
          [
            "1.366",
            [
              "C(12)–C(13)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "1.328",
            [
              "C(12)–C(13)"
            ],
            [
              "2"
            ]
          ],
          [
            "1.358",
            [
              "C(12)–C(13)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "Bond angles/deg.",
            [
              "Bond angles/deg."
            ],
            [
              "1"
            ]
          ],
          [
            "Bond angles/deg.",
            [
              "Bond angles/deg."
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "Bond angles/deg.",
            [
              "Bond angles/deg."
            ],
            [
              "2"
            ]
          ],
          [
            "Bond angles/deg.",
            [
              "Bond angles/deg."
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "170.9",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "1"
            ]
          ],
          [
            "172.2",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "173.2",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "2"
            ]
          ],
          [
            "174.9",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "85.1",
            [
              "E–Pd–C(11)"
            ],
            [
              "1"
            ]
          ],
          [
            "86.1",
            [
              "E–Pd–C(11)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "86.7",
            [
              "E–Pd–C(11)"
            ],
            [
              "2"
            ]
          ],
          [
            "87.5",
            [
              "E–Pd–C(11)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "179.6",
            [
              "E–Pd–Br"
            ],
            [
              "1"
            ]
          ],
          [
            "180.0",
            [
              "E–Pd–Br"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "178.9",
            [
              "E–Pd–Br"
            ],
            [
              "2"
            ]
          ],
          [
            "180.0",
            [
              "E–Pd–Br"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "Dihedral angles/deg.",
            [
              "Dihedral angles/deg."
            ],
            [
              "1"
            ]
          ],
          [
            "Dihedral angles/deg.",
            [
              "Dihedral angles/deg."
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "Dihedral angles/deg.",
            [
              "Dihedral angles/deg."
            ],
            [
              "2"
            ]
          ],
          [
            "Dihedral angles/deg.",
            [
              "Dihedral angles/deg."
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "42.9",
            [
              "C(1)–E–Pd–C(11)"
            ],
            [
              "1"
            ]
          ],
          [
            "41.3",
            [
              "C(1)–E–Pd–C(11)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "40.6",
            [
              "C(1)–E–Pd–C(11)"
            ],
            [
              "2"
            ]
          ],
          [
            "41.0",
            [
              "C(1)–E–Pd–C(11)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "49.3",
            [
              "N(1)–C(7)–C(1)–C(6)"
            ],
            [
              "1"
            ]
          ],
          [
            "52.7",
            [
              "N(1)–C(7)–C(1)–C(6)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "57.2",
            [
              "N(1)–C(7)–C(1)–C(6)"
            ],
            [
              "2"
            ]
          ],
          [
            "56.3",
            [
              "N(1)–C(7)–C(1)–C(6)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "95.4",
            [
              "N(2)–C(11)–C(21)–N(4)"
            ],
            [
              "1"
            ]
          ],
          [
            "96.8",
            [
              "N(2)–C(11)–C(21)–N(4)"
            ],
            [
              "GS(1Br)"
            ]
          ],
          [
            "101.3",
            [
              "N(2)–C(11)–C(21)–N(4)"
            ],
            [
              "2"
            ]
          ],
          [
            "91.8",
            [
              "N(2)–C(11)–C(21)–N(4)"
            ],
            [
              "GS(2Br)"
            ]
          ]
        ]
      },
      {
        "caption": "Table 5 Selected bond distance (Å), angles and dihedral angles (degrees) for the calculated complexes involved in the two-step fluxional process for [{CCC}PdX] and [{CNC}PdX]+\n(X = Cl, Br, I)",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "X = Cl",
            "X = Cl",
            "X = Cl",
            "X = Br",
            "X = Br",
            "X = Br",
            "X = I",
            "X = I",
            "X = I"
          ],
          [
            "",
            "GS(1Cl)",
            "TS(1Cl)",
            "Int(1Cl)",
            "GS(1Br)",
            "TS(1Br)",
            "Int(1Br)",
            "GS(1I)",
            "TS(1I)",
            "Int(1I)"
          ],
          [
            "Pd–X",
            "2.428",
            "2.449",
            "2.445",
            "2.558",
            "2.595",
            "2.581",
            "2.742",
            "2.783",
            "2.774"
          ],
          [
            "Pd–C(6)",
            "2.015",
            "2.048",
            "2.055",
            "2.018",
            "2.049",
            "2.060",
            "2.020",
            "2.056",
            "2.065"
          ],
          [
            "Pd–C(11)",
            "2.034",
            "2.016",
            "2.042",
            "2.035",
            "2.012",
            "2.037",
            "2.034",
            "2.015",
            "2.034"
          ],
          [
            "Pd–C(21)",
            "2.034",
            "2.067",
            "2.042",
            "2.035",
            "2.067",
            "2.040",
            "2.034",
            "2.055",
            "2.034"
          ],
          [
            "C(6)–Pd–X",
            "180.0",
            "158.9",
            "159.4",
            "180.0",
            "154.9",
            "156.2",
            "180.0",
            "151.6",
            "151.6"
          ],
          [
            "C(11)–Pd–C(21)",
            "173.2",
            "159.6",
            "157.3",
            "172.2",
            "159.6",
            "156.5",
            "171.5",
            "158.7",
            "156.0"
          ],
          [
            "C(6)–C(1)–C(7)–N(1)",
            "−52.2",
            "−54.8",
            "−49.6",
            "−52.7",
            "−54.9",
            "−50.5",
            "−52.9",
            "−55.1",
            "−49.2"
          ],
          [
            "C(6)–C(5)–C(8)–N(3)",
            "−52.2",
            "33.2",
            "49.7",
            "−52.7",
            "27.6",
            "49.1",
            "−52.9",
            "27.2",
            "49.2"
          ]
        ],
        "tde_table": [
          [
            "2.428",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "2.449",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "2.445",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "2.558",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "2.595",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "2.581",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "2.742",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "2.783",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "2.774",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "2.015",
            [
              "Pd–C(6)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "2.048",
            [
              "Pd–C(6)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "2.055",
            [
              "Pd–C(6)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "2.018",
            [
              "Pd–C(6)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "2.049",
            [
              "Pd–C(6)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "2.060",
            [
              "Pd–C(6)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "2.020",
            [
              "Pd–C(6)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "2.056",
            [
              "Pd–C(6)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "2.065",
            [
              "Pd–C(6)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "2.016",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "2.042",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "2.035",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "2.012",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "2.037",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "2.015",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "2.067",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "2.042",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "2.035",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "2.067",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "2.040",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "2.055",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "180.0",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "158.9",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "159.4",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "180.0",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "154.9",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "156.2",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "180.0",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "151.6",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "151.6",
            [
              "C(6)–Pd–X"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "173.2",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "159.6",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "157.3",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "172.2",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "159.6",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "156.5",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "171.5",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "158.7",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "156.0",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "−52.2",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "−54.8",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "−49.6",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "−52.7",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "−54.9",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "−50.5",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "−52.9",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "−55.1",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "−49.2",
            [
              "C(6)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ],
          [
            "−52.2",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "GS(1Cl)"
            ]
          ],
          [
            "33.2",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "TS(1Cl)"
            ]
          ],
          [
            "49.7",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "Int(1Cl)"
            ]
          ],
          [
            "−52.7",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "GS(1Br)"
            ]
          ],
          [
            "27.6",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "TS(1Br)"
            ]
          ],
          [
            "49.1",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "Int(1Br)"
            ]
          ],
          [
            "−52.9",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "GS(1I)"
            ]
          ],
          [
            "27.2",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "TS(1I)"
            ]
          ],
          [
            "49.2",
            [
              "C(6)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "Int(1I)"
            ]
          ]
        ]
      },
      {
        "caption": "",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "GS(2Cl)",
            "TS(2Cl)",
            "Int(2Cl)",
            "GS(2Br)",
            "TS(2Br)",
            "Int(2Br)",
            "GS(2I)",
            "TS(2I)",
            "Int(2I)"
          ],
          [
            "Pd–X",
            "2.294",
            "2.300",
            "2.308",
            "2.422",
            "2.436",
            "2.437",
            "2.607",
            "2.630",
            "2.626"
          ],
          [
            "Pd–N(5)",
            "2.081",
            "2.159",
            "2.174",
            "2.093",
            "2.167",
            "2.193",
            "2.104",
            "2.182",
            "2.226"
          ],
          [
            "Pd–C(11)",
            "2.031",
            "2.029",
            "2.046",
            "2.034",
            "2.021",
            "2.046",
            "2.037",
            "2.013",
            "2.035"
          ],
          [
            "Pd–C(21)",
            "2.031",
            "2.064",
            "2.046",
            "2.034",
            "2.068",
            "2.037",
            "2.037",
            "2.067",
            "2.035"
          ],
          [
            "N(5)–Pd-X",
            "180.0",
            "162.3",
            "158.6",
            "180.0",
            "158.8",
            "155.1",
            "180.0",
            "153.5",
            "147.9"
          ],
          [
            "C(11)–Pd–C(21)",
            "175.8",
            "163.6",
            "161.0",
            "174.9",
            "163.8",
            "161.1",
            "173.8",
            "164.1",
            "160.8"
          ],
          [
            "N(5)–C(1)–C(7)–N(1)",
            "−55.9",
            "−66.5",
            "−61.3",
            "−56.4",
            "−67.2",
            "−61.2",
            "−56.9",
            "−66.4",
            "−60.9"
          ],
          [
            "N(5)–C(5)–C(8)–N(3)",
            "−55.9",
            "50.9",
            "61.3",
            "−56.4",
            "43.6",
            "61.7",
            "−56.9",
            "33.2",
            "60.9"
          ]
        ],
        "tde_table": [
          [
            "2.294",
            [
              "Pd–X"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "2.300",
            [
              "Pd–X"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "2.308",
            [
              "Pd–X"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "2.422",
            [
              "Pd–X"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.436",
            [
              "Pd–X"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "2.437",
            [
              "Pd–X"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "2.607",
            [
              "Pd–X"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "2.630",
            [
              "Pd–X"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "2.626",
            [
              "Pd–X"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "2.081",
            [
              "Pd–N(5)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "2.159",
            [
              "Pd–N(5)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "2.174",
            [
              "Pd–N(5)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "2.093",
            [
              "Pd–N(5)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.167",
            [
              "Pd–N(5)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "2.193",
            [
              "Pd–N(5)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "2.104",
            [
              "Pd–N(5)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "2.182",
            [
              "Pd–N(5)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "2.226",
            [
              "Pd–N(5)"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "2.031",
            [
              "Pd–C(11)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "2.029",
            [
              "Pd–C(11)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "2.046",
            [
              "Pd–C(11)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(11)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.021",
            [
              "Pd–C(11)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "2.046",
            [
              "Pd–C(11)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "2.037",
            [
              "Pd–C(11)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "2.013",
            [
              "Pd–C(11)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "2.035",
            [
              "Pd–C(11)"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "2.031",
            [
              "Pd–C(21)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "2.064",
            [
              "Pd–C(21)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "2.046",
            [
              "Pd–C(21)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "2.034",
            [
              "Pd–C(21)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "2.068",
            [
              "Pd–C(21)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "2.037",
            [
              "Pd–C(21)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "2.037",
            [
              "Pd–C(21)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "2.067",
            [
              "Pd–C(21)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "2.035",
            [
              "Pd–C(21)"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "180.0",
            [
              "N(5)–Pd-X"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "162.3",
            [
              "N(5)–Pd-X"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "158.6",
            [
              "N(5)–Pd-X"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "180.0",
            [
              "N(5)–Pd-X"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "158.8",
            [
              "N(5)–Pd-X"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "155.1",
            [
              "N(5)–Pd-X"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "180.0",
            [
              "N(5)–Pd-X"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "153.5",
            [
              "N(5)–Pd-X"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "147.9",
            [
              "N(5)–Pd-X"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "175.8",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "163.6",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "161.0",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "174.9",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "163.8",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "161.1",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "173.8",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "164.1",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "160.8",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "−55.9",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "−66.5",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "−61.3",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "−56.4",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "−67.2",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "−61.2",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "−56.9",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "−66.4",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "−60.9",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "Int(2I)"
            ]
          ],
          [
            "−55.9",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "GS(2Cl)"
            ]
          ],
          [
            "50.9",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "TS(2Cl)"
            ]
          ],
          [
            "61.3",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "Int(2Cl)"
            ]
          ],
          [
            "−56.4",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "GS(2Br)"
            ]
          ],
          [
            "43.6",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "TS(2Br)"
            ]
          ],
          [
            "61.7",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "Int(2Br)"
            ]
          ],
          [
            "−56.9",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "GS(2I)"
            ]
          ],
          [
            "33.2",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "TS(2I)"
            ]
          ],
          [
            "60.9",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "Int(2I)"
            ]
          ]
        ]
      },
      {
        "caption": "Table 6 Activation energy and relative energy (kJ mol−1) of the intermediate for the two-step fluxional process for [{CCC}PdX] and [{CNC}PdX]+\n(X = Cl, Br, I). See Scheme 1 for definition of ΔE† and ΔE. GP stands for Gas Phase calculations at the B3PW91 model and PCM corresponds to calculations with a continuum model for the solvent on the B3PW91 optimized geometries",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "[{CCC}PdX]",
            "[{CCC}PdX]",
            "[{CCC}PdX]",
            "[{CCC}PdX]",
            "[{CNC}PdX]+",
            "[{CNC}PdX]+",
            "[{CNC}PdX]+",
            "[{CNC}PdX]+"
          ],
          [
            "",
            "ΔE†",
            "ΔE†",
            "ΔE",
            "ΔE",
            "ΔE†",
            "ΔE†",
            "ΔE",
            "ΔE"
          ],
          [
            "",
            "GP",
            "PCM",
            "GP",
            "PCM",
            "GP",
            "PCM",
            "GP",
            "PCM"
          ],
          [
            "X = Cl",
            "69.9",
            "69.5",
            "68.0",
            "68.9",
            "73.2",
            "75.5",
            "74.9",
            "71.8"
          ],
          [
            "X = Br",
            "71.4",
            "72.3",
            "68.2",
            "71.2",
            "73.0",
            "75.3",
            "72.3",
            "66.6"
          ],
          [
            "X = I",
            "72.5",
            "72.4",
            "69.0",
            "66.5",
            "72.9",
            "79.3",
            "69.7",
            "67.2"
          ]
        ],
        "tde_table": [
          [
            "69.9",
            [
              "X = Cl"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "69.5",
            [
              "X = Cl"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "68.0",
            [
              "X = Cl"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "GP"
            ]
          ],
          [
            "68.9",
            [
              "X = Cl"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "PCM"
            ]
          ],
          [
            "73.2",
            [
              "X = Cl"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "75.5",
            [
              "X = Cl"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "74.9",
            [
              "X = Cl"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "GP"
            ]
          ],
          [
            "71.8",
            [
              "X = Cl"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "PCM"
            ]
          ],
          [
            "71.4",
            [
              "X = Br"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "72.3",
            [
              "X = Br"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "68.2",
            [
              "X = Br"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "GP"
            ]
          ],
          [
            "71.2",
            [
              "X = Br"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "PCM"
            ]
          ],
          [
            "73.0",
            [
              "X = Br"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "75.3",
            [
              "X = Br"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "72.3",
            [
              "X = Br"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "GP"
            ]
          ],
          [
            "66.6",
            [
              "X = Br"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "PCM"
            ]
          ],
          [
            "72.5",
            [
              "X = I"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "72.4",
            [
              "X = I"
            ],
            [
              "[{CCC}PdX]",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "69.0",
            [
              "X = I"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "GP"
            ]
          ],
          [
            "66.5",
            [
              "X = I"
            ],
            [
              "[{CCC}PdX]",
              "ΔE",
              "PCM"
            ]
          ],
          [
            "72.9",
            [
              "X = I"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "GP"
            ]
          ],
          [
            "79.3",
            [
              "X = I"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "69.7",
            [
              "X = I"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "GP"
            ]
          ],
          [
            "67.2",
            [
              "X = I"
            ],
            [
              "[{CNC}PdX]+",
              "ΔE",
              "PCM"
            ]
          ]
        ]
      },
      {
        "caption": "Table 7 Selected bond distance (Å), angles and dihedral angles (degrees) for the calculated complexes involved in the two-step fluxional process for [{CNC}PdX2]\n(X = Cl, Br, I)",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "X = Cl",
            "X = Cl",
            "X = Cl",
            "X = Br",
            "X = Br",
            "X = Br",
            "X = I",
            "X = I",
            "X = I"
          ],
          [
            "",
            "GS(2Cl2)",
            "TS(2Cl2)",
            "Int(2Cl2)",
            "GS(2Br2)",
            "TS(2Br2)",
            "Int(2Br2)",
            "GS(2I2)",
            "TS(2I2)",
            "Int(2I2)"
          ],
          [
            "Pd–X",
            "2.390",
            "2.367",
            "2.370",
            "2.531",
            "2.503",
            "2.505",
            "2.730",
            "2.695",
            "2.695"
          ],
          [
            "Pd–N(5)",
            "2.578",
            "2.657",
            "2.753",
            "2.554",
            "2.635",
            "2.735",
            "2.525",
            "2.605",
            "2.713"
          ],
          [
            "Pd–C(11)",
            "2.015",
            "2.016",
            "2.023",
            "2.015",
            "2.015",
            "2.021",
            "2.017",
            "2.016",
            "2.022"
          ],
          [
            "Pd–C(21)",
            "2.023",
            "2.021",
            "2.022",
            "2.020",
            "2.020",
            "2.021",
            "2.018",
            "2.018",
            "2.022"
          ],
          [
            "N(5)–Pd–X",
            "94.4",
            "93.9",
            "99.0",
            "96.3",
            "94.2",
            "99.3",
            "98.7",
            "94.9",
            "100.2"
          ],
          [
            "N(5)–Pd–C(11)",
            "85.4",
            "90.7",
            "88.1",
            "85.3",
            "90.5",
            "88.3",
            "86.0",
            "90.5",
            "88.5"
          ],
          [
            "C(11)–Pd–C(21)",
            "168.6",
            "172.0",
            "175.4",
            "169.9",
            "172.3",
            "176.1",
            "171.9",
            "173.2",
            "176.5"
          ],
          [
            "N(5)–C(1)–C(7)–N(1)",
            "−63.1",
            "−94.4",
            "−93.1",
            "−56.9",
            "−91.3",
            "−92.3",
            "−53.2",
            "−87.4",
            "−90.7"
          ],
          [
            "N(5)–C(5)–C(8)–N(3)",
            "−47.0",
            "31.1",
            "93.2",
            "−51.6",
            "24.8",
            "92.3",
            "−53.0",
            "19.2",
            "90.7"
          ]
        ],
        "tde_table": [
          [
            "2.390",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "2.367",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "2.370",
            [
              "Pd–X"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "2.531",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "2.503",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "2.505",
            [
              "Pd–X"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "2.730",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "2.695",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "2.695",
            [
              "Pd–X"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "2.578",
            [
              "Pd–N(5)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "2.657",
            [
              "Pd–N(5)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "2.753",
            [
              "Pd–N(5)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "2.554",
            [
              "Pd–N(5)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "2.635",
            [
              "Pd–N(5)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "2.735",
            [
              "Pd–N(5)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "2.525",
            [
              "Pd–N(5)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "2.605",
            [
              "Pd–N(5)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "2.713",
            [
              "Pd–N(5)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "2.015",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "2.016",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "2.023",
            [
              "Pd–C(11)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "2.015",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "2.015",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "2.021",
            [
              "Pd–C(11)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "2.017",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "2.016",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "2.022",
            [
              "Pd–C(11)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "2.023",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "2.021",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "2.022",
            [
              "Pd–C(21)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "2.020",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "2.020",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "2.021",
            [
              "Pd–C(21)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "2.018",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "2.018",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "2.022",
            [
              "Pd–C(21)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "94.4",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "93.9",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "99.0",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "96.3",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "94.2",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "99.3",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "98.7",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "94.9",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "100.2",
            [
              "N(5)–Pd–X"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "85.4",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "90.7",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "88.1",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "85.3",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "90.5",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "88.3",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "86.0",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "90.5",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "88.5",
            [
              "N(5)–Pd–C(11)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "168.6",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "172.0",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "175.4",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "169.9",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "172.3",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "176.1",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "171.9",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "173.2",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "176.5",
            [
              "C(11)–Pd–C(21)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "−63.1",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "−94.4",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "−93.1",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "−56.9",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "−91.3",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "−92.3",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "−53.2",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "−87.4",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "−90.7",
            [
              "N(5)–C(1)–C(7)–N(1)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ],
          [
            "−47.0",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "GS(2Cl2)"
            ]
          ],
          [
            "31.1",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "TS(2Cl2)"
            ]
          ],
          [
            "93.2",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Cl",
              "Int(2Cl2)"
            ]
          ],
          [
            "−51.6",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "GS(2Br2)"
            ]
          ],
          [
            "24.8",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "TS(2Br2)"
            ]
          ],
          [
            "92.3",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = Br",
              "Int(2Br2)"
            ]
          ],
          [
            "−53.0",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "GS(2I2)"
            ]
          ],
          [
            "19.2",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "TS(2I2)"
            ]
          ],
          [
            "90.7",
            [
              "N(5)–C(5)–C(8)–N(3)"
            ],
            [
              "X = I",
              "Int(2I2)"
            ]
          ]
        ]
      },
      {
        "caption": "Table 8 Activation energy and relative energy (kJ mol−1) of the intermediate for the two-step fluxional process [{CNC}PdX2]\n(X = Cl, Br, I). See Scheme 1 for definition of ΔE† and ΔE. GP stands for Gas Phase calculations at the B3PW91 model and PCM corresponds to calculation with a continuum model for the solvent on the B3PW91 optimized geometries",
        "heading": 0,
        "tde_raw_table": [
          [
            "",
            "ΔE†",
            "ΔE†",
            "ΔE",
            "ΔE"
          ],
          [
            "",
            "GP",
            "PCM",
            "GP",
            "PCM"
          ],
          [
            "X = Cl",
            "11.2",
            "10.4",
            "0.2",
            "0.8"
          ],
          [
            "X = Br",
            "10.3",
            "11.9",
            "−4.1",
            "−1.4"
          ],
          [
            "X = I",
            "10.1",
            "12.8",
            "−8.0",
            "−3.0"
          ]
        ],
        "tde_table": [
          [
            "11.2",
            [
              "X = Cl"
            ],
            [
              "ΔE†",
              "GP"
            ]
          ],
          [
            "10.4",
            [
              "X = Cl"
            ],
            [
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "0.2",
            [
              "X = Cl"
            ],
            [
              "ΔE",
              "GP"
            ]
          ],
          [
            "0.8",
            [
              "X = Cl"
            ],
            [
              "ΔE",
              "PCM"
            ]
          ],
          [
            "10.3",
            [
              "X = Br"
            ],
            [
              "ΔE†",
              "GP"
            ]
          ],
          [
            "11.9",
            [
              "X = Br"
            ],
            [
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "−4.1",
            [
              "X = Br"
            ],
            [
              "ΔE",
              "GP"
            ]
          ],
          [
            "−1.4",
            [
              "X = Br"
            ],
            [
              "ΔE",
              "PCM"
            ]
          ],
          [
            "10.1",
            [
              "X = I"
            ],
            [
              "ΔE†",
              "GP"
            ]
          ],
          [
            "12.8",
            [
              "X = I"
            ],
            [
              "ΔE†",
              "PCM"
            ]
          ],
          [
            "−8.0",
            [
              "X = I"
            ],
            [
              "ΔE",
              "GP"
            ]
          ],
          [
            "−3.0",
            [
              "X = I"
            ],
            [
              "ΔE",
              "PCM"
            ]
          ]
        ]
      }
    ]
  }
]