Table 4.
The calculated major electronic transitions, oscillator strength (f), major type of transition and their coefficient for the ligand H2L (in methanol) and the complex (in chloroform) calculated at UCAM -B3LYP TD FC (6-311G (d,P) and LanL2DZ basis sets for H2L and the complexes, respectively).
| Compound | E(eV)/ λ(nm) | f | Major Type | Coefficient | Theoretical λmax (nm) | Experimental λmax (nm) |
|---|---|---|---|---|---|---|
| H2L |
3.61/ 343.04 | 0.80 | (HOMO)α→(LUMO)α (HOMO)β→(LUMO)β (HOMO-1)α→(LUMO)α (HOMO-1)β→(LUMO)β |
0.52 0.52 0.32 0.32 |
337 | 346 |
| 3.67/ 337.99 | 0.18 | (HOMO-2)α→(LUMO)α (HOMO-2)β→(LUMO)β (HOMO)α→(LUMO)α (HOMO)β→(LUMO)β |
0.54 0.54 0.33 0.33 |
|||
| 3.91/ 316.73 | 0.33 | (HOMO-1)α→(LUMO)α (HOMO-1)β→(LUMO)β (HOMO-2)α→(LUMO)α (HOMO-2)β→(LUMO)β (HOMO)α→(LUMO)α (HOMO)β→(LUMO)β |
0.53 0.53 0.26 0.26 0.25 0.25 |
270 | ||
| 5.12/ 242.12 | 0.23 | (HOMO-2)α→(LUMO+1)α (HOMO-2)β→(LUMO+1)β (HOMO-6)α→(LUMO)α (HOMO-6)β→(LUMO)β |
0.35 0.35 0.25 0.25 |
235 | 242 | |
| 5.50/ 225.39 | 0.15 | (HOMO)α→(LUMO+4)α (HOMO)β→(LUMO+4)β (HOMO-1)α→(LUMO+4)α (HOMO-1)β→(LUMO+4)β |
0.37 0.37 0.34 0.34 |
|||
| [Mn(H2L)Cl2]• H2O (1) | 3.67/ 338.18 | 0.76 | (HOMO)β→(LUMO)β (HOMO-1)α→(LUMO)α (HOMO)α→(LUMO)α |
0.58 0.38 0.34 |
335 | 350 |
| 3.69/ 335.95 | 0.29 | (HOMO-2)α→(LUMO)α (HOMO-18)α→(LUMO)α |
0.47 0.20 |
|||
| 3.79/ 327.45 | 0.22 | (HOMO-1)β→(LUMO)β (HOMO-2)α→(LUMO)α |
0.57 0.41 |
247 | 275 | |
| 5.00/ 247.73 | 0.17 | (HOMO-10)β→(LUMO)β (HOMO-11)α→(LUMO)α |
0.36 0.36 |
250 |