Table 3.
Total Energy, EHOMO, ELUMO, ∆E, dipole moment, ionization energy, electron affinity and polarizability calculated for the present series, In.
| Comp. | Total Energy (Hartree) | EHOMO (ev) | EluMO (ev) | ∆E (ev) | Dipole Moment (Debye) | IE (ev) | EA (ev) | Polarizability Bohr3 |
|---|---|---|---|---|---|---|---|---|
| I6 | −1500.642 | −6.035 | −2.062 | 3.973 | 6.2270 | 6.035 | 2.062 | 374.73 |
| I8 | −1579.207 | −6.034 | −2.062 | 3.972 | 6.2646 | 6.034 | 2.062 | 398.87 |
| I10 | −1657.771 | −6.034 | −2.061 | 3.973 | 6.2850 | 6.034 | 2.061 | 422.75 |
| I12 | −1736.335 | −6.033 | −2.061 | 3.972 | 6.2981 | 6.033 | 2.061 | 446.49 |
Abbreviations; EHOMO; energy of the highest occupied molecular orbital, ELUMO; energy of the lowest unoccupied molecular orbital and ∆E = ELUMO−EHOMO; orbital energy gap.