Research Article
Nano-Azo Ligand and Its Superhydrophobic Complexes: Synthesis, Characterization, DFT, Contact Angle, Molecular Docking, and Antimicrobial Studies
Table 3
The calculated quantum chemical parameters of H2L and its Cd(II) complex.
| | The quantum parameter | H2L | [Cd(H2L)Cl2].H2O |
| | E (a.u.) | −1402.46 | −140.88 | | Dipole moment (Debye) | 1.37 | 18.022 | | EHOMO (eV) | −6.095 | −5.61 | | ELUMO (eV) | −2.977 | −4.096 | | Δ E (eV) | 3.349 | 1.508 | | `χ(eV) | 4.534 | 4.853 | | η (eV) | 1.559 | 0.757 | | σ (eV)−1 | 0.641 | 1.321 | | Pi (eV) | −4.534 | −4.853 | | S (eV)−1 | 0.321 | 0.661 | | ω (eV) | 6.593 | 15.559 | | ∆Nmax | 2.9 | 6.412 |
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