Synthesis, DFT Calculation, and Antimicrobial Studies of Novel Zn(II), Co(II), Cu(II), and Mn(II) Heteroleptic Complexes Containing Benzoylacetone and Dithiocarbamate

Table 2

Some electronic and thermodynamic parameters of ZnLL′, MnLL′, CoLL′, or CuLL′.

Parameters	ZnLL′	MnLL′	CoLL′	CuLL′
(eV)	−5.62	−5.01	−5.43	−5.59
(eV)	−2.40	−2.12	−2.20	−2.93
(Debye)	4.39	0.81	1.58	3.57
BE (kcal/mol)	−394.16	−299.11	−381.26	−418.24
(kcal/mol)	−394.48	−301.71	−383.49	−419.98
(cal/mol)	−68.06	−147.66	−144.23	−134.10
(kcal/mol)	−374.18	−257.68	−340.49	−380.00

All thermodynamic parameters are corrected for zero-point and thermal energies at 298 K. Thermodynamic data for monatomic M²⁺ (M = Zn, Mn, Co, and Cu) ions were obtained from B3LYP/LANL2DZ theory.