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有机化学
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有机化学 ›› 2006, Vol. 26 ›› Issue (06): 839-844. 上一篇    下一篇

研究论文

含苯并五元环方酸衍生物的二阶非线性光学性质的理论研究

李广学1,2，彭新华1，吕春绪*,1   

  1. (1南京理工大学精细化工系 南京 210094)
    (2安徽理工大学化学工程系 淮南 232001)
  • 收稿日期:2005-09-20 修回日期:2006-03-03 发布日期:2006-05-31
  • 通讯作者: 吕春绪

Theoretical Studies of Second-Order Nonlinear Optical Properties of Benzo Five-Membered Heterocyclic Squaraine Derivatives

LI Guang-Xue1,2,PENG Xin-Hua1,LÜ Chun-Xu*,1   

  1. (1 Department of Fine Chemicals, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Department of Chemical Engineering, Auhui University of Science and Technol-ogy, Huainan 232001)
  • Received:2005-09-20 Revised:2006-03-03 Published:2006-05-31
  • Contact: LÜ Chun-Xu

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1068

被引次数

21

利用从头算HF/6-31G*方法对用苯并五元环取代的方酸衍生物体系SQ1～SQ15进行几何构型优化和电子结构计算. 以优化后的构型为基础, 应用ZINDO方法计算电子光谱. 同时应用从头算CPHF/6-31G*方法和半经验FF/AM1, FF/PM3, FF/MNDO等有限场方法计算了分子的二阶非线性光学系数βμ. 研究几何结构、电子结构和前线分子轨道能与βμ之间的关系, 为设计性能优良的有机非线性光学材料提供理论指导, 并对这四种计算方法的结果进行了比较.

关键词: 方酸, 有限场方法, 苯并五元环, CPHF方法, 二阶非线性光学系数

The geometry structures of squaraine derivatives substituted by benzo five-membered ring moiety were optimized and electronic structures were calculated with HF/6-31G* method. Based on the optimized structures, the electronic spectra were obtained by the ZINDO method. The second-order nonlinear optical coefficients βμ were calculated by ab initio method at CPHF/6-31G* level and finite field method at FF/AM1, FF/PM3, FF/MNDO and FF/MINDO3 levels, respectively. The relationship among geometry structure, electronic structure, frontier MO energy and βμ was discussed in order to offer a theoretical instruction for designing organic nonlinear optical materials with good properties, and a systematic comparison between different calculated methods was carried out.

Key words: benzo five-membered ring, finite field method, second-order nonlinear optical coefficient, coupled perturbed Hartree-Fock (CPHF) method, squaraine