Table 3.
Reactivity and polarity parameters of the Tn series calculated at the B3LYP/6–31g(d,p) level.
| Compound | EHOMO (eV) | ELUMO (eV) | ∆E (eV) | Dipole Moment (Debye) | I.P (eV) | E.A (eV) | Polarizability (Bohr3) |
|---|---|---|---|---|---|---|---|
| T6 | −5.8926 | −1.8294 | 4.0632 | 4.2156 | 5.8926 | 1.8294 | 333.3200 |
| T8 | −5.8902 | −1.8286 | 4.0616 | 4.2622 | 5.8902 | 1.8286 | 356.7500 |
| T10 | −5.8894 | −1.8283 | 4.0610 | 4.2873 | 5.8894 | 1.8283 | 379.8900 |
| T12 | −5.8891 | −1.8281 | 4.0610 | 4.3020 | 5.8891 | 1.8281 | 402.9000 |
| T14 | −5.8888 | −1.8281 | 4.0608 | 4.3110 | 5.8888 | 1.8281 | 425.8300 |
| T16 | −5.8885 | −1.8278 | 4.0608 | 4.3170 | 5.8885 | 1.8278 | 448.7200 |