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| B(C2H5)2q及其衍生物电子光谱性质的密度泛函理论研究 | |
| 引用本文： | 谭克,滕云雷,阚玉和,杨双阳.B(C2H5)2q及其衍生物电子光谱性质的密度泛函理论研究[J].高等学校化学学报,2005,26(7):1284-1286. |
| 作者姓名： | 谭克 滕云雷 阚玉和 杨双阳 |
| 作者单位： | 1. 长春大学环境生态与工程学院,长春,130012 2. 东北师范大学化学学院功能材料化学研究所,长春,130024 |
| 摘 要： | 采用密度泛函理论(DFT)B3LYP、abinitioHF和单激发组态相互作用(CIS)等方法分别优化了有机配合物B(C2H5)2q及其衍生物的基态及最低激发单重态几何结构.用含时密度泛函理论(TD-DFT)对B(C2H5)2q及其衍生物的电子光谱进行了研究.发现该类物质是配体发光配合物,其发光源于8-羟基喹啉配体内π* |
| 关 键 词： | B(C2H5)2q 8-羟基喹啉 TD-DFT 吸收光谱 发射光谱 |
| 文章编号： | 0251-0790(2005)07-1284-04 |
| 收稿时间： | 2005-03-30 |
DFT Study on Electronic Spectrum Property for B(C2H5)2q and Its Derivatives |
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| TAN Ke,TENG Yun-Lei,KAN Yu-He,YANG Shuang-Yang.DFT Study on Electronic Spectrum Property for B(C2H5)2q and Its Derivatives[J].Chemical Research In Chinese Universities,2005,26(7):1284-1286. | |
| Authors: | TAN Ke TENG Yun-Lei KAN Yu-He YANG Shuang-Yang |
| Institution: | 1. College of Environmental Ecology and Engineering, Changchun University, Changchun 130012, China; 2. Institute of Functional Material Chemistry, Faculty of Chemistry,Northeast Normal University, Changchun 130024, China |
| Abstract: | The molecular structures of the ground state and the first singlet excited state for B(C2H5)2q and its derivatives were optimized with the DFT B3LYP method and ab initio "configuration interaction with single excitations" (CIS) method respectively. Time Depended Density Function Theory (TD-DFT) B3LYP was employed to investigate electronic spectrum properties of B(C2H5)2q and its derivatives. It was found that the luminescence originates from the π* |
| Keywords: | B(C2H5)2q TD-DFT |
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