Synthesis, Biological, and Quantum Chemical Studies of Zn(II) and Ni(II) Mixed-Ligand Complexes Derived from N,N-Disubstituted Dithiocarbamate and Benzoic Acid

Table 2

Some electronic and thermodynamic parameters of NiMDBz, NiEDBz, ZnMDBz, and ZnEDBz.

Parameters	NiMDBz	NiEDBz	ZnMDBz	ZnEDBz
(eV)
(eV)
(eV)	3.81	3.66	4.98	4.97
(eV)	6.14	6.04	6.39	6.37
(eV)	2.33	2.33	1.41	1.40
(eV)	4.24	4.18	3.90	3.88
(eV)	1.91	1.86	2.50	2.48
(Debye)	4.14	4.31	3.66	3.73
BE (kcal/mol)		498.58		394.52
(kcal/mol)
(cal/mol)
(kcal/mol)

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