| 8-羟基喹啉铝光电性质的Ab initio和DFT研究 |
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| 引用本文： | 苏忠民,程红,高洪泽,孙世玲,初蓓,王荣顺,王悦. 8-羟基喹啉铝光电性质的Ab initio和DFT研究[J]. 高等学校化学学报, 2000, 21(9): 1416-1421 |
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| 作者姓名： | 苏忠民 程红 高洪泽 孙世玲 初蓓 王荣顺 王悦 |
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| 作者单位： | 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 |
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| 基金项目： | 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 :980 52 9)资助 |
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| 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.
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| 关 键 词： | 8-羟基喹啉铝(AlQ3) ab initio DFT 电子跃迁机理 |
| 收稿时间： | 2000-03-09 |
Ab initio and DFT Study on Electronic Structures and Photoelectric Properties of Tris-8-hydroxyquinoline Aluminum |
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| 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]. Chemical Research In Chinese Universities, 2000, 21(9): 1416-1421 |
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| Authors: | SU Zhong-Min CHENG Hong GAO Hong-Ze SUN Shi-Ling CHU Bei WANG Rong-Shun WANG Yue |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | Tris 8-hydroxyquinoline aluminum ab initio DFT Electronic transition mechanism |
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