Coordination Behavior of Ni²⁺, Cu²⁺, and Zn²⁺ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study

Table 4

3d-orbital occupancy and energy of the complexes.

Orbital	Ni-1MeIm		Cu-1MeIm		Zn-1MeIm
	Occupancy	Energy (eV)	Occupancy	Energy (eV)	Occupancy	Energy (eV)
	0.9945	−0.609	0.9963	−0.612	1.9937	−0.817
	0.9950	−0.611	0.9958	−0.660	1.9962	−0.818
	0.9964	−0.611	0.9963	−0.612	1.9937	−0.817
	0.9939	−0.626	0.9968	−0.628	1.9936	−0.818
	0.9942	−0.623	0.9923	−0.605	1.9956	−0.818