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

Table 3

NPA atomic charge distributions of some selected atoms in the complexes and free ligand.

Atom	Charge
	1-MeIm	Ni-1MeIm	Cu-1MeIm	Zn-1MeIm
C1	−0.1277	−0.0356	−0.0338	−0.0741
C2	−0.1175	−0.0300	−0.0289	−0.0559
C3	+0.1396	+0.1241	+0.1264	+0.2410
N4	−0.4842	−0.3501	−0.3524	−0.6791
H5	+0.2505	+0.1271	+0.1282	+0.2523
H6	+0.2488	+0.1347	+0.1350	+0.2697
H7	+0.2395	+0.1236	+0.1226	+0.2457
N8	−0.4123	−0.1783	−0.1771	−0.3545
C9	−0.4957	−0.1789	−0.2357	−0.4711
H10	+0.2520	+0.1318	+0.1316	+0.2630
H11	+0.2520	+0.1312	+0.1318	+0.2626
H12	+0.2552	+0.1270	+0.2132	+0.2542
Ni^2+	—	−0.2985	—	—
Cu^2+	—	—	+0.2132	—
Zn^2+	—	—	—	+1.3850