Ab initio and DFT Study on Electronic Structures and Photoelectric Properties of Tris-8-hydroxyquinoline Aluminum

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (9): 1416.

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Ab initio and DFT Study on Electronic Structures and Photoelectric Properties of Tris-8-hydroxyquinoline Aluminum

SU Zhong-Min^1,2, CHENG Hong¹, GAO Hong-Ze¹, SUN Shi-Ling¹, CHU Bei¹, WANG Rong-Shun¹, WANG Yue²

1. Instituteof Functional Material Chemistry, College of Chemistry, Northeast Normal University, Changchun 130024, China;
2. Instituteof Theoretical Chemistry, Key Laboratoryf or Supramolecular Structureand Spectroscopy of the State Educational Ministry, Jilin University, Changchun 130023, China

Received:2000-03-09 Online:2000-09-24 Published:2000-09-24

Abstract

Abstract: By means of ab initio HFand DFT B3LYPmethods, the structure of tris-8-hydroxyquinoline aluminum(AlQ₃) was optimized. The electronic transition mechanism in AlQ₃ has been analyzed. The results suggest that the electronic π-π^* transitions in AlQ₃ are localized on the quinolate ligands; the transition from a phenoxide donor to a pyridyl acceptor includes C→Cand O→Ntransferences. There hardly is any relation to the metal aluminum. Considering the importance of ligand 8-hydoxyquinoline in AlQ₃, we designed three derivatives of AlQ₃ and discussed their possibilities as luminescent materials. The derivatives of AlQ₃ maybe possess a high luminescence efficiency.

Key words: Tris 8-hydroxyquinoline aluminum, ab initio, DFT, Electronic transition mechanism

CLC Number:

O641

TrendMD:

SU Zhong-Min, CHENG Hong, GAO Hong-Ze, SUN Shi-Ling, CHU Bei, WANG Rong-Shun, WANG Yue. Ab initio and DFT Study on Electronic Structures and Photoelectric Properties of Tris-8-hydroxyquinoline Aluminum[J]. Chem. J. Chinese Universities, 2000, 21(9): 1416.

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Ab initio and DFT Study on Electronic Structures and Photoelectric Properties of Tris-8-hydroxyquinoline Aluminum

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