A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents

Table 3

Calculated harmonic vibrational frequencies for ligand A1 and the complexes B–E at B3LYP/6-31++G(d,p)/(SDD for metal ions) level and the corresponding FT-IR frequencies for B–D.

A1		B		C		D		E	Assignment
3415	3373 (3400)	3449	3346	3453	3347	3451	3350	3452
3356	3262 (3247)	3378	3252	3375	3245	3380	3254	3381
1621	1618 (1588)	1602	1606	1595	1606	1575	1605	1617	(C=N)
1367	1178	1369	1174	1374	1178	1375	1160	1377	(C=S)
—	—	487	—	488	—	491	—	482
—	—	438	—	440	—	446	—	434
—	—	351	—	333	—	328	—	295

represents wavenumbers calculated in this work.
represents experimental wavenumbers from [9] and those in parentheses from [8].
represents symmetric stretching vibrations of N–H bonds in NH₂.