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 3

Vibrational assignment of (2E)-IPPMP based on potential energy distribution method.

Calculated wavenumber (cm^−1)		Experimental wavenumber (cm^−1)		Assignment with PED%
Unscaled	Scaled	FT-IR	FT-Raman
3610	3497	3207w	—	ν N-H (92)
3565	3453	3141vw	3140vw	ν N-H (99)
3265	3163	3138vw	3138w	ν C-H imd (83)
3241	3140	3119w	3121w	ν C-H ph (99)
3202	3102		3118w	ν C-H ph (86)
3182	3082	3083vw	—	ν C-H ph (67)
3164	3066	—	3065m	ν C-H ph (27)
3105	3008	—	3018w	C-H (55)
3073	2977	—	2977w	C-H (36)
3059	2964	—	2941w	C-H (48)
3019	2925	—	2917w	C-H (18)
1776	1720	1654vs	—	ν C=O (78)
1639	1588	1589m	1593vs	ν C-C ph (42)
1614	1564	—	1569m	ν C-C ph (36)
1553	1504	1523vs	1527vw	β N-H (32)
1496	1449	1449m	—	ω N-H (33)
1492	1445	—	1447vw	C-H (19)
1468	1422	1401m	—	C-H (79)
1399	1355	1352w	1361vw	ω C-H (51)
1382	1339	—	1338vw	ν C-C imd (20)
1327	1286	1288w	—	β C-H ph (22)
1307	1267	—	1275w	β C-H ph (12)
1263	1223	—	1222w	β C-H ph (46)
1258	1219	1218m	—	β C-H ph (56)
1209	1171	1174vw	—	β C-H ph (28)
1177	1140	1141s	1177w	C-H (18)
1118	1084	1089m	1088vw	ν N-N (23), β C-H ph (12)
1101	1067	—	1069vw	β C-H ph (10)
1075	1041	1039vw	—	ν N-N (19)
1061	1028	1020vw	1027vw	τ CHCH (70)
1043	1011	1011w	—	β C-H imd (32)
1023	991	—	998w	ν N-C (14)
985	954	947vw	—	τ HCCH (81)
947	918	931vw	—	τ CCCH (49)
940	911	911w	—	τ HCCC (47)
917	888	876vw	875vw	β CC imd (72)
820	794	797vw	796vw	τ HCCN (55)
785	761	769w		ν C-C (14)
673	652	660s	663vw	τ CNCN (63),
652	632	—	640w	β CC ph (24)
636	617	615m	—	τ CCNC (34), β CC ph (21)
614	595	590vw	586vw	τ CCNN (17)
414	401	—	401vw	τ CCCC (29)
370	359	—	354vw	τ CCNN (14)
199	193	—	204vw	τ CCCC (23)
71	69	—	71m	τ CNCN (14), τ NNCN (19)

ν, stretching; , asymmetric; , symmetric stretching; ph, phenyl ring; imd, imidazole ring: , scissoring; , twisting; ω, wagging; β, in-plane bending; τ, Torsion; vs, very strong; s, strong; m, medium; w, weak; vw, very weak.