高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (7): 1080.

• 论文 • 上一篇    下一篇

螺旋共轭化合物1',3',3'-三甲基-6-羟基螺旋[2H-1-苯并吡喃-2,2'-二氢吲哚]的结构、光谱、非线性光学性质和光异构化过程的理论研究

孙秀云1, 封继康1, 任爱民1, 苏忠民2, 付伟1, 金宏威1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 超分子结构及谱学开放实验室, 长春 130023;
    2. 东北师范大学化学系, 长春 130023
  • 收稿日期:1999-04-06 出版日期:2000-07-24 发布日期:2000-07-24
  • 通讯作者: 封继康(1939年出生),男,教授,博士生导师,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29873016)资助

Theoretical Study of the Structures, Spectra, Nonlinear Second-order Optical Properties and Photoisomerization Process of the Spiroconjugated Compound 1',3',3'-Trimethyl-6- hydroxyspiro[2H-1-benzopyran-2,2'-indoline]

SUN Xiu-Yun1, FENG Ji-Kang1, REN Ai-Min1, SU Zhong-Min2, FU Wei1, JIN Hong-Wei1   

  1. 1. Institute of Theoretical Chemistry, The National Laboratory of Theoretical and Computational Chemistry, the Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:1999-04-06 Online:2000-07-24 Published:2000-07-24

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被引次数

12

摘要： 用AM1和ZINDO方法研究了螺旋共轭化合物1',3',3'三甲基6羟基螺旋[2H-1-苯并吡喃2,2'-二氢吲哚](HBPS)及其光异构化产物的结构和光谱性质,从理论上研究了HBPS的光异构化反应过程,并在此基础上,用自编的完全态求和公式(SOS)程序计算了非线性光学系数.

关键词: 螺旋共轭化合物, 电子光谱, 光异构化, 二阶非线性光学系数&beta, &mu,

Abstract: The structures and electronic spectra of the spiropyran molecule 1',3',3'-trimethyl-6-hydroxyspiro[2H-1-benzopyran-2,2'-indoline](HBPS) and its photoisomerization products have been studied by means of AM1 and ZINDOmethods. The mechanism of the photoisomerization has also been studied thoretically, and based on this study, the nonlinear optical susceptibility has been calculated using sum-over-states(SOS) formula with the program designed by us.

Key words: Spiroconjugated compound, Electronic spectra, Photoisomerization, Nonlinear second-order optical susceptibility

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