132
M. M. Kabanda and K. P. Otukile
Table 3
Topological properties of the electronic Density
ρ(r) at relevant bond critical points (BCPs) for the Species Involved in the cyclization reaction between
thiourea and chloroacetic acid
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
C1–O2
ρ
0.444
0.426
0.430
0.430
0.431
0.432
0.329
0.423
0.435
∇ 2
ρ
−0.202
−0.315
−0.344
−0.328
−0.303
−0.290
−0.856
−0.357
−0.282
C4–Cl5
ρ
0.194
0.192
0.050
∇ 2
ρ
−0.274
−0.267
0.070
C1–O3
ρ
0.307
0.336
0.321
0.319
0.312
0.316
0.248
∇ 2
ρ
−0.583
−0.593
−0.606
−0.569
−0.575
−0.579
−0.591
C1–C4
ρ
0.259
0.258
0.272
0.263
0.259
0.258
0.255
0.255
0.252
∇ 2
ρ
−0.633
−0.628
−0.723
−0.653
−0.636
−0.624
−0.605
−0.600
−0.582
C8–N10
ρ
0.316
0.391
0.321
0.338
0.309
0.308
0.278
0.295
0.301
∇ 2
ρ
−0.991
−1.266
−0.998
−1.084
−0.938
−0.934
−0.764
−0.856
−0.883
C8–S7
ρ
0.192
0.196
0.197
0.201
0.196
0.198
0.203
0.202
0.201
∇ 2
ρ
−0.328
−0.351
−0.360
−0.387
−0.354
−0.362
−0.384
−0.379
−0.372
S7–C4
ρ
0.054
0.177
0.182
0.184
0.182
0.183
0.184
∇ 2
ρ
0.047
−0.262
−0.285
−0.298
−0.285
−0.291
−0.291
N10–C1
ρ
0.245
0.322
0.313
∇ 2
ρ
−0.558
−0.989
−0.944
N10–H11
ρ
0.346
0.067
0.335
0.343
0.150
∇ 2
ρ
−1.778
+.080
−1.957
−1.776
−0.218
O3–H11
ρ
0.153
(continued)