Research Article
Structural Analysis and Reactivity of Tetramethylcopper(III) Complex towards Nitrogen Donor Ligands by Density Functional Theory
Table 3
Calculated natural atomic orbital occupancy of copper ion in complexes 1–9.
| | Complexes | Occupancy of Cu (3d, 4s) | | | | | | s |
| | Cu(CH3)4−1 | (1) | 1.58 | 1.99 | 1.99 | 1.97 | 1.99 | 0.44 | | CuN(CH3)33− | (2) | 1.98 | 1.99 | 1.99 | 1.97 | 1.58 | 0.42 | | Cu(NH)(CH3)32− | (3) | 1.95 | 1.99 | 1.99 | 1.97 | 1.60 | 0.42 | | transCu(NH)2(CH3)23− | (4) | 1.98 | 1.99 | 1.98 | 1.96 | 1.55 | 0.41 | | Cu(NH2)(CH3)3−1 | (5) | 1.99 | 1.99 | 1.99 | 1.97 | 1.54 | 0.41 | | cisCu(NH2)2(CH3)2−1 | (6) | 1.51 | 1.99 | 1.99 | 1.97 | 1.99 | 0.40 | | transCu(NH2)2(CH3)2−1 | (7) | 1.96 | 1.99 | 1.99 | 1.97 | 1.52 | 0.40 | | Cu(NHCH2-CH2NH)(CH3)2−1 | (8) | 1.51 | 1.99 | 1.99 | 1.97 | 1.99 | 0.40 | | Cu(NH)2C6H4(CH3)2−1 | (9) | 1.99 | 1.99 | 1.47 | 1.98 | 1.98 | 0.39 |
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