Structural Analysis and Reactivity of Tetramethylcopper(III) Complex towards Nitrogen Donor Ligands by Density Functional Theory

Table 4

Calculated Wiberg bond indices of different bonds in complexes 1–9.

Complexes		WBI
		Cu-L	Cu-Me	Cu-Me
Cu(CH3)4^−1	(1)		0.34
CuN(CH3)3^3−	(2)	1.46 (N)	0.42	0.34
Cu(NH)(CH3)3^2−	(3)	0.90 (NH)	0.39; 0.35	0.34
transCu(NH)2(CH3)2^3−	(4)	1.03 (NH)	0.47; 0.42
Cu(NH2)(CH3)3^−1	(5)	0.31 (NH2)	0.34	0.40
cisCu(NH2)2(CH3)2^−1	(6)	0.31 (NH2)	0.41	0.41
transCu(NH2)2(CH3)2^−1	(7)	0.36 (NH2)	0.35	0.35
Cu(NHCH2-CH2NH)(CH3)2^−1	(8)	0.29 (NH)	0.39	0.39
Cu(NH)2C6H4(CH3)2^−1	(9)	0.25 (NH)	0.44	0.44