Spectroscopic Investigations, DFT Calculations, and Molecular Docking Studies of the Anticonvulsant (2E)-2-[3-(1H-Imidazol-1-yl)-1-phenylpropylidene]-N-(4-methylphenyl)hydrazinecarboxamide
Table 2
Second-order perturbation theory analysis of Fock matrix in natural bond orbital (NBO) basis for (2E)-IPPMP.
Donor ()
Occupancy ()
Acceptor ()
Occupancy ()
kcal/mol
(a.u)
(a.u)
(N10)
1.55554
(C11-C12)
1.85684
30.62
0.29
0.087
(N10)
1.55554
(N13-C14)
1.86721
46.48
0.28
0.103
(N13)
1.9234
(C11-C12)
1.98419
5.1
0.95
0.063
(N15)
1.92552
(C7-C8)
1.97792
11.4
0.79
0.086
(N15)
1.92552
(N16-H39)
1.97686
2.02
0.77
0.036
(N16)
1.79578
(C7-N15)
1.94162
9.06
0.36
0.052
(O18)
1.83834
(N16-C17)
1.98245
26.84
0.63
0.118
(O18)
1.83834
(C17-N19)
1.98641
24.58
0.69
0.119
(O18)
1.83834
(C25-H44)
1.97725
0.78
0.73
0.022
(N19)
1.70657
(C20-C25)
1.64309
30.72
0.31
0.089
π(C2-C3)
1.6583
(C4-C5)
1.64969
20.62
0.28
0.069
π(C4-C5)
1.64969
(C1-C6)
1.66001
19.97
0.29
0.067
π(C11-C12)
1.85684
(N13-C14)
1.86721
15.01
0.28
0.061
π(N13-C14)
1.86721
(C11-C12)
1.85684
21.59
0.33
0.078
π(C20-C25)
1.64309
(C21-C22)
1.70752
19.29
0.28
0.066
π(C20-C25)
1.64309
(C23-C24)
1.64872
20.41
0.3
0.069
π(C23-C24)
1.64872
(C20-C25)
1.64309
20.68
0.27
0.068
π(C23-C24)
1.64872
(C21-C22)
1.70752
22.11
0.27
0.069
π(N13-C14)
1.86721
(C11-C12)
1.85684
107.4
0.01
0.06
σ(C26-H46)
1.98674
(C23-C24)
1.64872
0.84
0.54
0.021
σ(C26-H47)
1.97658
(C23-C24)
1.64872
4.34
0.54
0.047
π(C20-C25)
1.64309
(C23-C24)
1.64872
254.22
0.01
0.082
π(C21-C22)
1.70752
(C23-C24)
1.64872
230.93
0.01
0.084
(2) means energy of hyperconjugative interactions. Energy difference between donor and acceptor and NBO. is the Fock matrix element between and NBO.
