Electronic property and molecule design for luminescent metal complexes of tris (8-hydroxyquinoline) gallium

摘要

By means of ab initio HF and DFT B3LYP methods, the structure of Gaq_3 (q= 8-hydroxyquinoline) was optimized. The frontier molecular orbital characteristics and energy levels of Gaq_3 have been analyzed systematicall in order to study the electronic transition mechanism in Gaq_3. Three derivatives of Gaq_3 and their polymers were designed and the possibilities that they Were employed as luminescent materials were discussed. The regularities and characteristic of Energy bands of Gaq_3 and its derivatives were also investigated. The results show that the elec- tronic π-π transitions in Gaq_3 are localized on the quinolate ligands. The emission of Gaq_3 is due To the electron transitions from a phenoxide donor to a pyridyl acceptor. Two possible electron Transfer pathways are presented, one by carbon atoms, and the other via metal cation Ga~3+. The Derivatives of Gaq_3 may possess high luminescence efficiency.