Synthesis, X-Ray Crystallography, Thermal Analysis, and DFT Studies of Ni(II) Complex with 1-Vinylimidazole Ligand

Table 4

The calculated frontier orbital energies, electronegativity, hardness, and softness of complex using UB3LYP/6-31G(d) and UB3LYP/LanL2DZ levels.

	6-31G(d)	LanL2DZ
𝐸HOMO (eV)	−1.98	−2.16
𝐸LUMO (eV)	−0.48	−1.02
𝐼 (eV)	1.98	2.16
𝐴 (eV)	0.48	1.02
𝜒 (eV)	1.23	1.59
𝜂 (eV)	0.75	0.57
𝑆 (eV^−1)	0.66	0.87