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

Table 1

Selected bond lengths of the optimized structures.

Bond	Length (Å)
	1-MeIm		Ni-1MeIm	Cu-1MeIm	Zn-1MeIm
	Experimental	Calculated
C1-C2	1.312	1.380	1.367	1.367	1.367
C1-N4	1.327	1.396	1.385	1.386	1.387
C1-H5	0.946	1.077	1.079	1.079	1.080
C2-H6	0.957	1.078	1.080	1.080	1.080
C2-N8	1.349	1.393	1.382	1.381	1.381
C3-N4	1.301	1.333	1.335	1.335	1.335
C3-H7	1.031	1.078	1.080	1.079	1.081
C3-N8	1.348	1.381	1.347	1.346	1.367
C9-N8	1.474	1.461	1.467	1.467	1.467
C9-H10	0.919	1.095	1.092	1.092	1.092
C9-H11	0.995	1.095	1.092	1.092	1.092
C9-H12	1.219	1.093	1.091	1.091	1.091
M-N1	—	—	2.018	2.038	2.085
M-N2	—	—	2.036	2.018	2.085
M-N3	—	—	2.032	2.017	2.085
M-N4	—	—	2.027	2.038	2.085

M-N represents the metal-nitrogen bond.