Research Article
Transition Metal Complexes of Mixed Bioligands: Synthesis, Characterization, DFT Modeling, and Applications
Table 7
Simulated electrical properties of complexes studied exhibiting enhanced inhibition of HePG2.
| | Complex | Energy (au) | HOMO (ev) | LUMO (ev) | μ (Debye) | α (A3) | H° (au) | G° (au) | S° J/mol∗K | (ev) | η (ev) |
| | Co(II) | −2692.2 | −3.713 | −2.176 | 11.84 | 214.7 | −2691.4 | −2691.5 | 218 | −2.94 | 0.77 | | Cu(II) | −2797.1 | −5.167 | −4.105 | 6.81 | 206.5 | −2796.4 | −2796.5 | 194 | −4.64 | 0.53 |
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