| 含氯不对称配体8-羟基喹啉铝配合物电子和光谱性质的TDDFT研究 |
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| 引用本文： | 阚玉和,朱玉兰,侯丽梅,苏忠民. 含氯不对称配体8-羟基喹啉铝配合物电子和光谱性质的TDDFT研究[J]. 化学学报, 2005, 63(14): 1263-1268 |
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| 作者姓名： | 阚玉和 朱玉兰 侯丽梅 苏忠民 |
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| 作者单位： | (1淮阴师范学院化学系 江苏省低维材料化学重点建设实验室 淮安 223300)(2东北师范大学化学学院功能材料化学研究所 长春 130024) |
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| 基金项目： | 国家自然科学基金(No.20373009)，江苏省教育厅自然科学基金(No.03KJD150049)资助项目. |
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| 摘 要： | 以含时密度泛函理论(TDDFT) B3LYP方法通过电子结构计算研究了含氯不对称配体8-羟基喹啉铝配合物AlQ(ClQ)2的吸收和发射光谱性质. 计算表明, 第一激发态与基态结构变化主要集中在单一含氯配体中, 与mer-AlQ3相比, 前线占有轨道离域程度变大而未占据轨道则定域化程度提高. 最大吸收主要来自配体内电荷转移跃迁, 电荷从苯酚环和氯向含氮的吡啶环跃迁. 电子陷入态计算表明, 抽取电子能量比AlQ3相应值略大, 与实验结果一致.
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| 关 键 词： | 8-羟基喹啉铝衍生物 电子光谱 激发态 含时密度泛函 |
| 收稿时间： | 2004-11-23 |
| 修稿时间： | 2005-03-25 |
Electronic Structure and Optical Spectra of Tris(8-hydroxyquinolinato)aluminum Derivative with Mixed Ligand Containing Chlorine: A TDDFT Study |
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| KAN,Yu-He,ZHU,Yu-Lan,HOU,Li-Mei,SU,Zhong-Min. Electronic Structure and Optical Spectra of Tris(8-hydroxyquinolinato)aluminum Derivative with Mixed Ligand Containing Chlorine: A TDDFT Study[J]. Acta Chimica Sinica, 2005, 63(14): 1263-1268 |
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| Authors: | KAN Yu-He ZHU Yu-Lan HOU Li-Mei SU Zhong-Min |
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| Affiliation: | (1 Department of Chemistry, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huai'an 223300)(2 Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024) |
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| Abstract: | Absorption and emission properties of novel mixed ligand complex, AlQ(ClQ)2 (Q =8-quinolinolate, ClQ=5,7-dichloro-8-quinolinolate) were investigated with electronic structure calculations by time-dependant density functional theory (TDDFT) B3LYP method. The optimized lowest excited state structure has an interesting feature in that only one 5,7-dichloro-8-quinolinolate ligand distorts appreciably, while the others keep their ground state structures. It is more evident that the delocalization in HOMO and localization in LUMO compared with AlQ3. The maximal absorption band could be assigned mainly to in-tra-ligand charge transfer transition character. It mostly originated from transitions starting from the phenoxide side containing chlorine to pyridyl side. The calculation of anion state showed that it has a higher electron extraction potential than AlQ3, which agreed with experimental result. |
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| Keywords: | tris(8-hydroxyquinolinato)aluminum derivative electronic spectrum excited state TDDFT |
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