Table 7 Evaluated quantum chemical parameters of the ligand, DBAPB, and its metal complexes.
Compound/complex | EHOMO (ev) | ELUMO (ev) | ∆E (ev) | χ (ev) | μ (ev) | η (ev) | σ (ev) | S (ev) | ω (ev) | Dipole moment (D) |
|---|---|---|---|---|---|---|---|---|---|---|
DBAPB | − 6.3601 | − 2.9488 | 3.4112 | 4.6545 | − 4.6545 | 1.7056 | 0.5863 | 0.2931 | 6.3509 | 9.65 |
1 | − 6.0173 | − 3.2058 | 2.8115 | 4.6116 | − 4.6116 | 1.4057 | 0.7113 | 0.3556 | 7.5645 | 6.49 |
2 | − 5.2480 | − 2.7135 | 2.5345 | 3.9807 | − 3.9807 | 1.2672 | 0.7891 | 0.3945 | 6.2523 | 11.29 |
3 | − 6.724 | − 3.0953 | 3.6287 | 1.6204 | − 1.6204 | 1.8144 | 1.5302 | 0.2756 | 6.6428 | 14.14 |
4 | − 5.6289 | − 2.9557 | 2.6732 | 4.2923 | − 4.2923 | 1.3366 | 0.7482 | 0.3741 | 6.8920 | 3.94 |
5 | − 6.2248 | − 3.0115 | 3.2134 | 4.6182 | − 4.6182 | 1.6067 | 0.6223 | 0.3112 | 6.6371 | 11.00 |
6 | − 6.1339 | − 3.0909 | 3.0431 | 4.6125 | − 4.6125 | 1.5215 | 0.6572 | 0.3286 | 6.9913 | 7.58 |
