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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (12): 1387-1392. 上一篇    下一篇

研究论文

阴离子自由基TCNQ－及其铜盐CuTCNQ非线性光学性质的理论研究

杜晓凤，孙世玲，刘海波，孙晓娜，仇永清*   

  1. (东北师范大学化学学院 功能材料化学研究所 长春 130024)
  • 投稿日期:2010-09-16 修回日期:2010-12-14 发布日期:2011-02-24
  • 通讯作者: 仇永清 E-mail:qiuyq466@nenu.edu.cn
  • 基金资助:

    自然科学基金;吉林省自然科学基金

Theoretical Study on Nonlinear Optical Properties of the Anion-radicals TCNQ－ and Their Copper-salts CuTCNQ

DU Xiao-Feng, SUN Shi-Ling, LIU Hai-Bo, SUN Xiao-Na, CHOU Yong-Qing   

  1. (Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024)
  • Received:2010-09-16 Revised:2010-12-14 Published:2011-02-24
  • Contact: Qiu Yong-Qing E-mail:qiuyq466@nenu.edu.cn

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采用量子化学方法计算分析了阴离子自由基TCNQ－及其铜盐CuTCNQ单体、二聚体的非线性光学(NLO)性质. 结果表明, 将Cu＋引入TCNQ－分子, 极化率值减小, Cu＋的位置不同对分子NLO系数的贡献不同|二聚体分子的极化率与其结合能相关, 同时分子的几何构型影响二阶NLO系数. 由前线分子轨道组成得到, 电子在前线分子轨道间跃迁产生的电荷转移程度决定分子三阶NLO系数的大小, 二聚体分子前线分子轨道在两共轭平面间的相互重叠对分子的三阶NLO系数有一定贡献.

关键词: 阴离子自由基TCNQ－, CuTCNQ, NLO性质, 理论计算

Quantum chemistry methods were applied to compute and analyze the nonlinear optical (NLO) properties of the monomers and dimers for anion-radicals TCNQ－ and their copper-salts. It is found that, the αs values decrease as a function of the introductive Cu＋ into TCNQ－ and the various positions of Cu＋ have different effects on NLO coefficients. The polarizabilities of the dimers are related to their binding energies, the geometrical configurations for dimers influence the second-order NLO coefficients as well. From the frontier molecular orbit composition, the third-order NLO coefficients dependence of the charge transfer degree can be found, the overlapping between two conjugated planes also has a contribution.

Key words: anion-radical TCNQ－, CuTCNQ, NLO properties, theoretical computation