Table 4. Highest Occupied Molecular Orbital–Lowest Unoccupied Molecular Orbital (HOMO–LUMO) Energy Variation and Quantum Chemical Descriptors.
| chemical structure | CHP | FCHP | BrCHP | ClCHP | oxepane | azepane | thiepane |
|---|---|---|---|---|---|---|---|
| EHOMO (eV) | –9.713 | –10.093 | –8.862 | –9.441 | –8.684 | –7.462 | –7.319 |
| ELUMO (eV) | –0.0098 | –0.093 | –0.188 | –0.147 | –0.045 | –0.056 | –0.086 |
| energy gap (eV) (M06-2X) | 9.71 | 10.0 | 8.67 | 9.29 | 8.64 | 7.41 | 7.23 |
| energy gap (MP2) | 12.600 | 12.938 | 12.086 | 12.082 | 11.839 | 10.420 | 9.708 |
| ionization potential | 9.713 | 10.093 | 8.862 | 9.441 | 8.684 | 7.462 | 7.319 |
| electron affinity | 0.0098 | 0.093 | 0.188 | 0.147 | 0.045 | 0.056 | 0.086 |
| electronegativity | 4.8613 | 5.093 | 4.5251 | 4.7938 | 4.3644 | 3.7591 | 3.7025 |
| hardness | 4.8515 | 5.0002 | 4.3374 | 4.6469 | 4.3194 | 3.7033 | 3.6166 |
| softness | 0.103 | 0.099 | 0.115 | 0.108 | 0.116 | 0.135 | 0.138 |
| electrophilicity | 2.435 | 2.594 | 2.361 | 2.473 | 2.205 | 1.908 | 1.895 |
| chemical potential | –0.0098 | –0.093 | –0.188 | –0.147 | –0.045 | –0.056 | –0.086 |