Table 3.
DFT/TDFT calculated average values of the dipole moment (in ground (μgg) and excited state (μee), transitions dipole moment (, static polarizability α (Å3), the first polarizability β (esu.) and the second polarizability γ (esu) for OP derivatives.
| μgg | α (× 10−23) | β (× 10−33) | γ (× 10−35) | μee | |||
|---|---|---|---|---|---|---|---|
| OP-I | 3.80 | 93.98 | 2,086.31 | −3353.42 | 3.92 | 0.94 | 0.048 |
| OP-II | 4.54 | 144.29 | 7,906.63 | −2196.50 | 4.69 | 0.99 | 0.056 |
| OP-III | 4.91 | 157.20 | 7,911.70 | −1686.21 | 5.18 | 1.01 | 0.057 |
| OP-IV | 5.37 | 203.23 | 10,349.22 | 445.33 | 6.81 | 1.15 | 0.072 |
| OP-V | 3.98 | 111.50 | 4,038.53 | −2122.97 | 4.51 | 1.08 | 0.063 |