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 6

Excitation energies and wavelengths, oscillator strengths, configuration interaction (CI) coefficients, and dominant electronic transitions for A1 and complexes B–E in different solvents, calculated using the TD-DFT/CAM-B3LYP method.

Solvent	Ligand or complex	Singlet excited state	Dominant electronic transition	CI; coefficient	Excitation energy (eV)	Oscillator strength; ()	Cal.   (nm)	Exp.; (nm)	Assignment
Ethanol	A1	S2	H → L	0.5550 (61.6%)	4.83	0.7799	257	260
	B	S5	H – 2 → L	0.5954 (70.9%)	3.49	0.0325	355	330	LMCT
	C	S5	H – 3 → L	0.5381 (57.9%)	3.61	0.0325	344	340	LMCT
	D	S5	H → L + 1	0.6111 (74.7%)	4.25	0.4319	291	300	MLCT/ILCT
	E	S1	H → L	0.6668 (88.9%)	4.55	0.6550	273	—	ILCT
DMSO	A1	S2	H → L	0.5799 (67.3%)	4.82	0.7968	257	260
	B	S5	H – 2 → L	0.5881 (69.2%)	3.52	0.0349	352	330	LMCT
	C	S5	H – 3 → L	0.4821 (46.5%)	3.65	0.0363	340	340	LMCT
	D	S5	H → L + 1	0.6137 (75.3%)	4.26	0.4864	291	300	MLCT/ILCT
	E	S1	H → L	0.6669 (88.9%)	4.53	0.6650	274	—	ILCT

Calculated in this work.
Experimental obtained from [9].