A Theoretical Study of the Preferred Reaction Mechanism …
133
Table 3
(continued)
Results for the reaction involving the imidothiol form of thiourea
Bond distance Critical point data caa
tu-t
RC-t
TS1-t
IM1
TS2
IM2
TS3
PC
P iso
∇ 2
ρ
−0.181
Results involving the thione form of thiourea
Bond distance Critical point data caa
tu-t
RC-t
TS1-t
IM1
TS2
IM2
TS3
PC
P iso
C1–O2
ρ
0.444
0.429
0.441
0.430
0.431
0.432
0.329
0.423
0.435
∇ 2
ρ
−0.202
−0.291
−0.269
−0.328
−0.303
−0.290
−0.856
−0.357
−0.282
C4–Cl5
ρ
0.194
0.193
0.049
∇ 2
ρ
−0.274
−0.269
0.085
C1–O3
ρ
0.307
0.330
0.313
0.319
0.312
0.316
0.248
∇ 2
ρ
−0.583
−0.587
−0.605
−0.569
−0.575
−0.579
−0.591
C1–C4
ρ
0.259
0.259
0.270
0.263
0.259
0.258
0.255
0.255
0.252
∇ 2
ρ
−0.633
−0.633
−0.719
−0.653
−0.636
−0.624
−0.605
−0.600
−0.582
C8–N10
ρ
0.329
0.344
0.343
0.338
0.309
0.308
0.278
0.295
0.301
∇ 2
ρ
−1.027
−1.095
−1.085
−1.084
−0.938
−0.934
−0.764
−0.856
−0.883
C8–S7
ρ
0.218
0.214
0.213
0.201
0.196
0.198
0.203
0.202
0.201
∇ 2
ρ
−0.069
−0.186
−0.300
−0.387
−0.354
−0.362
−0.384
−0.379
−0.372
S7–C4
ρ
0.086
0.177
0.182
0.184
0.182
0.183
0.184
∇ 2
ρ
0.029
−0.262
−0.285
−0.298
−0.285
−0.291
−0.291
N10–C1
ρ
0.245
0.322
0.313
(continued)