高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (5): 771.

• 论文 • 上一篇    下一篇

含噻吩环的新推-拉型多环电光聚合物中间体的三阶非线性光学系数的理论研究

付伟1, 封继康1, 任爱民1, 崔勐1, 金宏威1, 王江洪2, 沈玉全2   

  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, 长春 130023;
    2. 中国科学院感光化学研究所, 北京 100101
  • 收稿日期:1999-03-15 出版日期:2000-05-24 发布日期:2000-05-24
  • 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:29890210,29873016)

Theoretical Studies of Molecules with Nonlinear Optical Third-order Susceptibilities on Pull-push Multi-cycle Electro-optical Polymer Intermediates Including Thiophene Ring

FU Wei1, FENG Ji-Kang1, REN Ai-Min1, CUI Meng1, JIN Hong-Wei1, WANG Jiang-Hong2, SHEN Yu-Quan2   

  1. 1. Institute of Theoretical Chemistry, National Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
    2. Institute of Photographic Chemistry, Academia Sinica, Beijing 100101, China
  • Received:1999-03-15 Online:2000-05-24 Published:2000-05-24

PDF (PC)

被引次数

51

摘要： 以INDO/SCI方法为基础,利用完全态求和(SOS)公式,计算了一系列新推-拉型多环电光聚合物中间体的三阶非线性光学系数γ(一ω;ω,-ω,ω)和γ(0;0,0,0),研究了γ与分子骨架、给受取代基和噻吩环数目(共轭分子链长的关系)及其与外场频率的关系,表明在链不十分长时,γ与链长的2.69次方成正比。

关键词: 三阶非线性光学系数, 推-拉型多环电光聚合物, 分子设计

Abstract: On the basis of INDO/SCImethod, using sum-over-states(SOS) formula, the nonlinear thirdorder optical susceptibilities γ(-ω;ω,-ω,ω) and γ(0; 0, 0, 0) of a series of novel pull-push electro- optical polymer intermediates have been calculated. The effects of the molecular backbone, donor substituents, accepted substituents, the number of thiophene-rings (namely the conjugated molecular length dependence) and the frequency of external field on γ have been studied. When the molecular chain is not too long, γ(0; 0, 0, 0) varies as the 2. 69 power of length.

Key words: Nonlinear optical third-order susceptibilities, Pull-push multi-cycle electro-optical polymers, Molecular design

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