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 5

Molecular orbital compositions in the ground states for A1 and the complexes B–E, calculated by the TD-DFT/CAM-B3LYP method in DMSO.

Molecule	Molecular orbital		Molecular orbital composition (%)			Main bond type
Ligand	Index	Type		O2 atom	S25 atom
A1	60	L	91.70	2.17	6.13	(A1^#)
	59	H	52.77	6.43	40.80	(A1^#) + (S25)
Complexes	Index	Type	M(II)	Ligand A1	ligands
B	86	L	59.54	22.41	18.05	(Ni)
	83	H − 2	7.31	23.74	68.95	(Cl)
C	86	L	49.24	27.21	23.56	(Pt)
	82	H − 3	24.11	11.75	64.13	(Cl)
D	87	L + 1	13.35	80.78	5.86	(A1)
	85	H	30.50	55.80	13.70	(Pd) + (A1)
E	83	L	2.70	96.81	0.49	(A1)
	82	H	0.33	99.19	0.48	(A1)

L stands for LUMO and H stands for HOMO.
represents ligand A1 without molecular orbital contributions from atoms O2 and S25.
M(II) represents the central metal ion which is Ni(II) for B, Pt(II) for C, Pd(II) for D, and Zn(II) for E.