高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (9): 1416.

• 论文 • 上一篇    下一篇

8-羟基喹啉铝光电性质的Ab initio和DFT研究

苏忠民1,2, 程红1, 高洪泽1, 孙世玲1, 初蓓1, 王荣顺1, 王悦2   

  1. 1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;
    2. 吉林大学理论化学研究所, 超分子结构与谱学教育部开放实验室, 长春 130023
  • 收稿日期:2000-03-09 出版日期:2000-09-24 发布日期:2000-09-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,从事量子化学研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    教育部优秀年轻教师基金;教育部归国人员基金;吉林省科技发展计划基金(批准号:980529)资助

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

SU Zhong-Min1,2, CHENG Hong1, GAO Hong-Ze1, SUN Shi-Ling1, CHU Bei1, WANG Rong-Shun1, WANG Yue2   

  1. 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

摘要: 利用abinitioHF和密度泛函理论B3LYP等方法,对金属有机配合物8-羟基喹啉铝(AlQ3)进行几何结构优化,探索分子内部电子跃迁的机理.结果表明,电子从基态跃迁到低激发态时主要为π-π*跃迁;电荷从含氧的苯酚环转移至含氮的吡啶环上,包括两环之间C→C转移和O→N转移,与金属离子关系不大.考虑到配体对发光性质的贡献,进一步设计了3种AlQ3的衍生物.

关键词: 8-羟基喹啉铝(AlQ3), ab initio, DFT, 电子跃迁机理

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

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