高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (7): 1289.

• 论文 • 上一篇    下一篇

BeQ2衍生物中金属配体间相互作用对前线分子轨道和非线性光学性质影响的理论研究

廖奕, 苏忠民, 仇永清, 阚玉和, 陈亚光, 王荣顺   

  1. 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:2002-11-27 出版日期:2003-07-24 发布日期:2003-07-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师,从事量子化学和功能材料化学研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20243003,20162005);教育部跨世纪优秀人才基金(2000)资助

Theoretical Studies on Effect of the Interaction Between Metal and Ligands on Frontier Molecular Orbitals and Nonlinear Optical Properties Within BeQ2 and Its Derivatives

LIAO Yi, SU Zhong-Min, QIU Yong-Qing, KAN Yu-He, CHEN Ya-Guang, WANG Rong-Shun   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2002-11-27 Online:2003-07-24 Published:2003-07-24

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摘要： 采用从头算HF及密度泛函理论(DFT)B3LYP方法对8-羟基喹啉铍(BeQ2)及其取代衍生物Be(MQ)2,Be(CNQ)2的稳定结构及结合能进行计算.在此基础上,系统分析了前线分子轨道组成及体系非线性光学系数的变化.计算结果表明,金属-配体间的相互作用使非线性光学系数增大,且γ比β增大得多;CH3和CN的推拉电子取代均使结合能降低,电子离域性增强,非线性光学性质得以改善.

关键词: 金属有机配合物, 密度泛函理论, 结合能, 非线性光学性质

Abstract: The calculations of stable structures and binding energies for BeQ2 and its substituted derivatives have been performed at HF and B3LYP levels. On this basis, changes in frontier molecular orbitals as well as nonlinear optical coefficients have been analysed systematically. It is shown that the interaction between metal and ligand could increase the value of the third order NLO susceptibility γ more significantly than that of the second order NLO susceptibility β; either electrondonor CH3 or electron acceptor CN can lower the binding energy, which increases the delocalization of electrons in the calculated systems, thus can contribute to improving in NLO properties.

Key words: Organometallic complex, DFT, Binding energy, Nonlinear optical property

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