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

Table 6

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

Donor	Acceptor
Cu49	N1	E(2)	N8	E(2)	N15	E(2)	N22	E(2)
LP(1)	RY ∗ (1)	0.32	RY ∗ (1)	0.19	RY ∗ (1)	0.19	RY ∗ (1)	0.32
LP(2)	—	—	RY ∗ (1)	0.11	RY ∗ (1)	0.09	—	—
LP(2)	—	—	RY ∗ (2)	0.04	RY ∗ (2)	0.03	—	—
LP(3)	—	—	RY ∗ (1)	0.07	—	—	—	—
LP(4)	RY ∗ (1)	0.29	RY ∗ (1)	0.23	RY ∗ (1)	0.22	RY ∗ (1)	0.29
LP(4)	RY ∗ (5)	0.07	RY ∗ (5)	0.05	RY ∗ (5)	0.05	RY ∗ (5)	0.06
LP(5)	RY ∗ (2)	0.07	—	—	—	—	RY ∗ (2)	0.07