高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (7): 1284.

• 研究论文 • 上一篇    下一篇

B(C2H5)2q及其衍生物电子光谱性质的密度泛函理论研究

谭克1, 滕云雷2, 阚玉和2, 杨双阳2   

  1. 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
  • 收稿日期:2005-03-30 出版日期:2005-07-10 发布日期:2005-07-10
  • 通讯作者: 谭克(1960年出生),女,副教授,主要从事功能材料化学研究.E-mail:tanke8080@yahoo.com.cn E-mail:tanke8080@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(批准号:20243003)资助

DFT Study on Electronic Spectrum Property for B(C2H5)2q and Its Derivatives

TAN Ke1, TENG Yun-Lei2, KAN Yu-He2, YANG Shuang-Yang2   

  1. 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
  • Received:2005-03-30 Online:2005-07-10 Published:2005-07-10

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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

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*

Key words: B(C2H5)2q, 8-Hydroxyquinoline, TD-DFT, Absorption spectrum, Emission spectrum

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