Table 7.
Considerable bond lengths, charges, dipole moment (D), oscillator strength (ʄ), and excitation energies (E).
| Compound | O19 | N11 | N15 | N16 | C18–O19 | C12–N11 | C14–N15 | N15–N16 | V1 | V2 | D (Debye) | E (nm) | ʄ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| L1 | −0.415473 | −0.555221 | −0.349927 | −0.275635 | 1.224561 | 1.384229 | 1.287795 | 1.366391 | — | — | 5.1769 | 567.81 | 0.0316 |
| L1 + VO(II) | −0.410181 | −0.282766 | −0.316313 | −0.248429 | — | — | — | — | 0.933201 | 0.929331 | 11.5667 | 16513.7 | 0.003 |
| L2 | −0.410237 | −0.555363 | −0.348134 | −0.275746 | — | — | — | — | — | — | 6.4963 | 576.26 | 0.0403 |
| L2 + VO(II) | −0.420038 | −0.397120 | −0.322648 | −0.250261 | — | — | — | — | 0.927552 | 0.915069 | 3.5504 | 31387.7 | 0.0008 |
| L3 | −0.416751 | −0.044378 | −0.050930 | 0.113237 | 1.317259 | 2.076019 | 1.772715 | 1.281712 | — | — | 5.3595 | 7613.39 | 0.002 |
| L3 + VO(II) | −0.414856 | −0.387699 | −0.320321 | −0.254947 | 0.955124 | 0.952544 | 16.6899 | 17266.3 | 0.0032 | ||||
| L4 | −0.313357 | −0.358945 | −0.031267 | −0.294059 | 1.223609 | 1.404653 | 1.286454 | 1.367672 | — | — | 4.4684 | 315.92 | 0.4055 |
| L4 + VO(II) | −0.410181 | −0.282766 | −0.316313 | −0.248429 | — | — | — | — | 0.933201 | 0.929331 | 11.5667 | 16513.7 | 0.003 |
| L5 | −0.354631 | −0.480428 | −0.209492 | −0.312115 | 1.224058 | 1.384450 | 1.286411 | 1.367122 | — | — | 3.9661 | 600.17 | 0.043 |
| L5 + VO(II) | −0.405024 | −0.408894 | −0.304735 | −0.210573 | — | — | — | — | 0.905245 | 0.730601 | 8.9706 | 20988.6 | 0.002 |