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

Table 2

NBO population analysis for the respective compounds.

Bond	Type	1-Methylimidazole		Ni-1MeIm		Cu-1MeIm		Zn-1MeIm
		ED	Occupancy	ED	Occupancy	ED	Occupancy	ED	Occupancy
C1-C2	σ	1.986	48.8% C1-51.2% C2	0.992	49.6% C1-50.4% C2	0.992	49.6% C1-50.4% C2	1.982	49.6% C1-50.4% C2
C1-C2	π	1.861	48.5% C1-51.5% C2	0.921	50.1% C1-49.9% C2	0.921	50.0% C1-50.0% C2	1.843	50.3% C1-49.7% C2
C1-N4	σ	1.980	41.4% C1-58.6% N4	0.990	38.1% C1-61.9% N4	0.990	38.1% C1-61.9% N4	1.981	38.3% C1-61.7% N4
C1-H5	σ	1.986	62.7% C1-37.3% H5	0.992	62.9% C1-37.1% H5	0.992	63.0% C1-37.0% H5	1.985	62.7% C1-37.3% H5
C2-H6	σ	1.986	62.6% C2-37.4% H6	0.993	63.5% C2-36.5% H6	0.992	63.6% C2-36.4% H6	1.985	63.5% C2-36.5% H6
C2-N8	σ	1.984	36.0% C2-64.0% N8	0.991	36.1% C2-63.9% N8	0.991	36.0% C2-64.0% N8	1.982	36.1% C2-63.9% N8
C3-N4	σ	1.987	41.9% C3-58.1% N4	0.991	38.9% C3-61.1% N4	0.992	38.8% C3-61.2% N4	1.985	39.1% C3-60.9% N4
C3-N4	π	1.871	43.5% C3-56.5% N4	—	—	—	—	1.891	34.7% C3-65.3% N4
C3-H7	σ	1.985	62.2% C3-37.8% H7	0.992	62.6% C3-37.4% H7	0.992	62.5% C3-36.8% H7	1.984	62.5% C3-37.5% H7
C3-N8	σ	1.989	35.6% C3-64.4% N8	0.993	36.4% C3-63.6% N8	0.993	36.4% C3-63.6% N8	1.985	36.4% C3-63.6% N8
C9-N8	σ	1.993	36.4% C9-63.6% N8	0.995	34.8% C9-65.2% N8	0.995	34.8% C9-65.2% N8	1.990	34.8% C9-65.2% N8
C9-H10	σ	1.989	62.8% C9-37.2% H10	0.995	63.2% C9-36.8% H12	0.995	63.2% C9-36.8% H12	1.990	62.6% C9-37.4% H10
C9-H11	σ	1.989	62.8% C9-37.2% H11	0.993	63.2% C9-36.8% H11	0.993	63.2% C9-36.8% H11	1.987	63.2% C9-36.8% H11
C9-H12	σ	1.990	62.7% C9-37.3% H12	0.993	62.6% C9-37.4% H10	0.993	62.6% C9-37.4% H10	1.987	63.2% C9-36.8% H12