| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417750 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
HOMO and LUMO (FMOs) play important role in the optical properties of meridianal isomer of tris(8-hydroxyquinolino)aluminum (mer-Alq3) and its derivatives. The frontier molecular orbitals (FMOs) also play a vital role in the process of charge transport. It is urgent to find the reason of FMO distribution pattern among the ligands. The structures of mer-Alq3 and its “CH”/N substituted derivatives have been optimized at the B3LYP/6-31Gâ level. Energy decomposition analysis has been performed at the B3LYP/DZP level. The results of energy-partitioning analysis of ground states are discussed. It has been explained that HOMOs are on A-ligands due to weaker electrostatic interaction energy between La-AlLbLc fragments while LUMOs are on B-ligands due to weaker orbital interaction energy between Lb-AlLaLc fragments.
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Authors
Ahmad Irfan, Ruihai Cui, Jingping Zhang,