Research Article
Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)2Ru(H3Imbzim)](ClO4)2·2H2O
Table 3
Effect of solventson excitation energies.
| | Electronic state | Excitation energy in gas phase (eV) | Excitation energy in DMSO (eV) | Excitation energy in CH3CN (eV) |
*Excitation energy in CH3CN (eV) |
| | 1 | 2.5529 | 2.6503 | 2.6486 | 2.6485 | | 2 | 2.6545 | 2.6702 | 2.6682 | 2.6711 | | 3 | 2.7310 | 2.7901 | 2.7887 | 2.7849 | | 4 | 2.8490 | 2.8370 | 2.8356 | 2.8239 | | 5 | 3.0068 | 2.9916 | 2.9943 | 2.9758 | | 6 | 3.0859 | 3.1035 | 3.1070 | 3.0976 | | 7 | 3.1545 | 3.1715 | 3.1719 | 3.1631 | | 8 | 3.2052 | 3.2905 | 3.2937 | 3.2835 | | 9 | 3.2830 | 3.4015 | 3.4031 | 3.3822 | | 10 | 3.4396 | 3.5296 | 3.5283 | 3.4968 |
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Excitation energy values obtained from solvent phase optimized geometry.
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