Table 2.
Selected Optimized geometrical parameters of ligand in the ground state.
| Bond Length (Å) | B3LYP/6-31G (d,p) | Ref. [6] | Bond Angles (°) | B3LYP/6-31G (d,p) | Literature |
|---|---|---|---|---|---|
| N15-N16 | 1.232 | 1.25 | N15-N16-C22 | 119.9 | 112.2 |
| C19-O27 | 1.430 | 1.367 | N15-N16-C3 | 120.0 | 113.4 |
| C28-N26 | 1.293 | 1.304 | C19-N20-C21 | 119.9 | 120.0 |
| C31-N40 | 1.343 | 1.341 | C19-N20-C28 | 120.0 | 121.2 |
| C31-N26 | 1.399 | 1.397 | Dihedral angles (°) | B3LYP/6-31G (d,p) | Ref |
| C3-N15 | 1.470 | 1.428 | C3-N15-N16-C22 | −179.9 | −178.1 |
| O27-H29 | 0.960 | 0.840 | C20-C28-N26-C31 | −179.9 | -- |
| C20-C21 | 1.401 | 1.390 | C3-N15-N16-C22 | −179.9 | -- |
| Bond angles (°) | B3LYP/6-31G (d,p) | Ref. [6] | C21-C20-C19-O27 | −179.9 | −178.4 |
| C28-N26-C31 | 119.9 | 116.6 | C28-C20-C19-O27 | 0.0 | −1.1 |
| C31-N40-C32 | 121.4 | 118.1 | C21-C20-C19-C18 | 0.0 | 0.0 |
| C19-O27-H29 | 109.4 | 109.5 | C28-C20-C19-C18 | −179.9 | 178.4 |