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

Table 5

HOMO, LUMO energies and chemical hardness of complexes 1–9.

Serial number	Complexes		HOMO (hartree)	LUMO (hartree)	eV
1	Cu(CH3)4^−1	(1)	−0.02871	0.14268	2.33
2	CuN(CH3)3^3−	(2)	0.30437	0.35232	0.65
3	Cu(NH)(CH3)3^2−	(3)	0.18447	0.25194	0.91
4	transCu(NH)2(CH3)2^3−	(4)	0.29798	0.35727	0.81
5	Cu(NH2)(CH3)3^−1	(5)		0.13911	1.07
6	cisCu(NH2)2(CH3)2^−1	(6)		0.12937	1.90
7	transCu(NH2)2(CH3)2^−1	(7)		0.12681	2.09
8	Cu(NHCH2-CH2NH)(CH3)2^−1	(8)	0.27318	0.50635	3.17
9	Cu(NH)2C6H4(CH3)2^−1	(9)	0.22365	0.37096	2.04