A Theoretical Study of the Preferred Reaction Mechanism …
127
Table 2
(continued)
Structure
C1–O2
C4–Cl5
C1–O3
C1–C4
C8–N10
C8–S7
S7–C4
N10–C1
N10–H11
N9–H13
M11-L/6-31+G(d,p)
RC
1.198
1.745
1.304
1.508
1.331
1.664
–
–
1.015
1.007
Trans1
1.192
2.433
1.322
1.488
1.329
1.676
2.250
–
1.008
1.007
Inter1
1.204
1.311
1.496
1.331
1.745
1.821
3.154
1.019
1.082
Tran1b
1.201
–
1.317
1.500
1.371
1.773
1.799
3.014
1.011
1.023
Inte1b
1.198
–
1.316
1.505
1.378
1.764
1.785
2.880
1.012
1.021
Trans1c
1.309
–
1.473
1.512
1.422
1.748
1.792
1.481
1.306
1.019
Prod-2
–
Prod-iso
1.195
–
1.509
1.379
1.753
1.791
1.361
–
1.019
M11-L/6-311++G(3df,2p)
RC
1.187
1.732
1.294
1.502
1.320
1.654
–
–
1.013
1.006
Trans1
1.181
2.382
1.313
1.481
1.319
1.665
2.261
–
1.004
1.003
Inter1
1.192
1.303
1.490
1.322
1.732
1.804
3.122
1.016
1.082
Tran1b
1.190
–
1.309
1.494
1.363
1.757
1.781
3.018
1.008
1.020
Inte1b
1.187
–
1.306
1.500
1.367
1.751
1.770
2.884
1.009
1.019
Trans1c
1.301
–
1.462
1.507
1.410
1.735
1.778
1.476
1.301
1.017
Prod-2
1.193
–
3.419
1.495
1.343
1.736
1.776
1.343
3.899
1.017
Prod-iso
1.183
–
–
1.503
1.369
1.739
1.775
1.353
1.017
(continued)