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

Table 6

Energy decomposition analysis of copper III complexes with nitrogen.

Serial number	Complexes		Fragment (A)	Fragment (B)	kcal mol^−1
1	Cu(CH3)4^−1	(1)	Cu(CH3)3	CH3^−1	173.51	−183.65	−72.94	−83.08
2	CuN(CH3)3^3−	(2)	Cu(CH3)3	N^3−	392.19	−318.61	−370.89	−397.31
			CuN(CH3)2^−2	transCH3^−1	253.46	−8.37	−144.74	100.35
			CuN(CH3)2^−2	cisCH3^−1	262.20	−11.67	−61.07	189.46
3	Cu(NH)(CH3)3^2−	(3)	Cu(CH3)3	NH^−2	200.43	−179.02	−248.95	−227.54
			Cu(NH)(CH3)2^−1	cisCH3^−1	179.29	−76.42	−67.28	35.58
			Cu(NH)(CH3)2^−1	transCH3^−1	166.34	−76.78	−57.20	32.35
4	transCu(NH)2(CH3)2^3−	(4)	transCu(NH)(CH3)2^−1	NH^−2	207.11	−12.67	−308.82	−114.38
			transCu(NH)2(CH3)^2−	CH3^−1	227.47	4.24	−91.84	139.87
5	Cu(NH2)(CH3)3^−1	(5)	Cu(CH3)3	NH2^−1	128.23	−142.92	−66.43	−81.11
			Cu(NH2)(CH3)2	cisCH3^−1	175.05	−183.85	−73.79	−82.60
			Cu(NH2)(CH3)2	transCH3^−1	179.57	−197.60	−81.92	−99.95
6	cisCu(NH2)2(CH3)2^−1	(6)	Cu(NH2)(CH3)2	NH2^−1	124.81	−140.06	−65.21	−80.46
			Cu(NH2)2(CH3)	CH3^−1	192.01	−198.92	−87.41	−94.32
7	transCu(NH2)2(CH3)2^−1	(7)	Cu(NH2)(CH3)2	NH2^−1	130.56	−152.50	−72.74	−94.68
			Cu(NH2)2(CH3)	CH3^−1	177.09	−185.29	−75.05	−83.25
8	Cu(NHCH2-CH2NH)(CH3)2^−1	(8)	Cu(NHCH2-H2NH)CH3	CH3^−1	184.15	−196.68	−83.24	−95.77
9	Cu(NH)2C6H4(CH3)2^−1	(9)	Cu(NH)2C6H4(CH3)	CH3^−1	211.58	−231.41	−110.68	−130.51