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

Table 7

Second-order perturbation theory of the Fock matrix in the NBO basis for Zn-1MeIm.

Donor	Acceptor
Zn49	N1	E(2)	N8	E(2)	N15	E(2)	N22	E(2)
LP(4)	RY ∗ (2)	0.07	RY ∗ (2)	0.07	RY ∗ (2)	0.07	RY ∗ (2)	0.07
LP(4)	RY ∗ (3)	0.09	RY ∗ (3)	0.09	RY ∗ (3)	0.09	RY ∗ (3)	0.09
LP(5)	RY ∗ (2)	0.11	RY ∗ (2)	0.10	RY ∗ (2)	0.10	RY ∗ (2)	0.10