Theoretical investigation of a blue hydroxyquinaldine-based aluminum(III) complex

• Published in: Physics letters. A Vol. 321; no. 3; pp. 194 - 198
• Main Authors: Wong, K.Y, Lo, C.F, Sham, W.Y, Fong, H.H, So, S.K, Leung, L.M
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 02.02.2004
• Subjects: Ab initio calculations; Bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq) 2OH]; 31.10.+z; Ab initio calculations; 31.15.Ar; 31.15.Ne; Bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq) 2OH]
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2003.12.030

The absorption and light-emitting properties of a blue aluminum complex are investigated theoretically. The complex is bis(8-hydroxyquinolinolato) aluminum hydroxide [Al(Mq) 2OH] and emits at about 485 nm. Very bright organic light-emitting diodes can be fabricated from Al(Mq) 2OH with a maximum luminance of about 14 000  cd/m 2 . The geometry, bonding, and frontier orbitals are examined in details by self-consistent Hartree–Fock method and by density functional theory. Computational results indicate that the peak emission is mainly determined by the 2-methyl-8-quinolinol group and is independent of the hydroxide group. The computed absorption and emission gaps are in good agreement with experimentally determined values.