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 1

The relative energies (, kcal/mol), HOMO-LUMO energy gaps (, kcal/mol), enthalpies of formation (, kcal/mol), and Gibbs free energy of formation (, kcal/mol) of the thione and thiol tautomers of MAPTSC calculated at B3LYP/6-31G(d,p) level of theory at room temperature (298 K), in ethanol as solvent.

Medium	Tautomer
Gas	Thione	−1.87	−2.09	−1.87	−2.06
	Thiol	0.00	0.00	0.00	0.00
Ethanol	Thione	−9.32	8.89	−9.32	−9.34
	Thiol	0.00	0.00	0.00	0.00
DMSO	Thione	−9.74	8.50	−9.74	−9.94
	Thiol	0.00	0.00	0.00	0.00