126
M. M. Kabanda and K. P. Otukile
Table 2
Representative bond lengths (Å) and bond distances (Å) for the isolated reactants complex, transition states intermediates and products of the reaction
of chloroacetic acid (acc) and isothiourea
Structure
C1–O2
C4–Cl5
C1–O3
C1–C4
C8–N10
C8–S7
S7–C4
N10–C1
N10–H11
N9–H13
M06-2X/6-31+G(d,p)
RC
1.213
1.771
1.318
1.518
1.336
1.695
–
–
1.020
1.008
Trans1
1.204
2.430
1.340
1.499
1.336
1.710
2.178
–
1.012
1.009
Inter1
1.214
5.171
1.330
1.508
1.346
1.775
1.828
3.230
1.020
1.188
Tran1b
1.207
3.808
1.338
1.508
1.387
1.791
1.814
2.918
1.012
1.022
Inte1b
1.210
–
1.336
1.514
1.392
1.787
1.813
2.895
1.012
1.021
Trans1c
1.337
–
1.464
1.525
1.441
1.769
1.822
1.514
1.303
1.020
Prod-2
1.220
–
3.301
1.515
1.404
1.774
1.820
1.364
3.877
1.020
Prod-iso
1.208
–
–
1.522
1.396
1.779
1.819
1.378
–
1.020
M06-2X/6-311++G(3df,2p)
RC
1.204
1.761
1.314
1.516
1.332
1.685
–
–
1.017
1.005
Trans1
1.195
2.408
1.337
1.496
1.332
1.700
2.164
–
1.009
1.006
Inter1
1.205
5.075
1.328
1.504
1.342
1.764
1.821
3.196
1.016
1.164
Tran1b
1.203
3.801
1.337
1.507
1.385
1.785
1.807
2.931
1.010
1.020
Inte1b
1.201
–
1.332
1.513
1.385
1.778
1.803
2.911
1.009
1.018
Trans1c
1.332
–
1.462
1.524
1.434
1.760
1.812
1.512
1.301
1.018
Prod-2
1.211
–
3.315
1.513
1.399
1.765
1.809
1.361
3.867
1.017
Prod-iso
1.199
–
–
1.520
1.391
1.769
1.808
1.374
–
1.017
(continued)