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

作　　者：苏忠民 高洪泽 程红 初蓓 陈丽华 王荣顺 王悦 沈家骢 

机构地区：[1]Institute of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China [2]Key Laboratory for Supramolecular Structure and Spectroscopy, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

出　　处：《Science China Chemistry》2000年第6期657-669,共13页中国科学（化学英文版）

摘　　要：By means of ab initio HF and DFT B3LYP methods, the structure of Gaq3 (q = 8-hydroxyquinoline) was optimized. The frontier molecular orbital characteristics and energy levels of Gaq3 have been analyzed systematically in order to study the electronic transition mechanism in Gaq3. Three derivatives of Gaq3 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 Gaq3 and its derivatives were also investigated. The results show that the electronic π-π* transitions in Gaq3 are localized on the quinolate ligands. The emission of Gaq3 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 Ga3+. The derivatives of Gaq3 may possess high luminescence efficiency.By means ofab initio HF and DFT B3LYP methods, the structure of Gaq3 (q = 8-hydroxyquinoline) was optimized. The frontier molecular orbital characteristics and energy levels of Gaq3 have been analyzed systematically in order to study the electronic transition mechanism in Gaq3. Three derivatives of Gaq3 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 Gaq3 and its derivatives were also investigated. The results show that the electronic π-π* transitions in Gaq3 are localized on the quinolate ligands. The emission of Gaq3 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 Ga3+. The derivatives of Gaq3 may possess high luminescence efficiency.

关 键 词：tris(8-hydroxyquinoline) GALLIUM ab INITIO DFT electronic property energy band structure. 

分 类 号：O627[理学—有机化学]