Research Article
Structural Analysis and Reactivity of Tetramethylcopper(III) Complex towards Nitrogen Donor Ligands by Density Functional Theory
Table 2
Computed NPA charge of copper (III) complexes 1–9.
| | Complexes | Cu | L | Me | Me |
| | Cu(CH3)4−1 | (1) | 0.99 | | | | | CuN(CH3)33− | (2) | | −1.06 (N) | | | | Cu(NH)(CH3)32− | (3) | 0.68 | −1.30 (NH) | | | | transCu(NH)2(CH3)23− | (4) | | −1.20 (NH) | | | | Cu(NH2)(CH3)3−1 | (5) | 1.03 | −1.31 (NH2) | | | | cisCu(NH2)2(CH3)2−1 | (6) | 1.07 | −1.31 (NH2) | | | | transCu(NH2)2(CH3)2−1 | (7) | 1.10 | −1.26 (NH2) | | | | Cu(NHCH2-CH2NH)(CH3)2−1 | (8) | 1.08 | −1.07 (N) | | | | Cu(NH)2C6H4(CH3)2−1 | (9) | 1.14 | −1.01 (N) | | |
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