高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (12): 1892.

• 论文 • 上一篇    下一篇

巴比妥酸系列衍生物第一超极化率的理论研究及分子设计

付伟1, 封继康1, 任爱民1, 孙家钟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:1999-10-20 出版日期:2000-12-24 发布日期:2000-12-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士导师,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)资助

Theoretical Study on Design Molecules with First Hyperpolarizabilities on a Serials of Babituric Acid and Its Derivatives

FU Wei1, FENG Ji-Kang1, REN Ai-Min1, SUN Chia-Cung1   

  1. 1. Institute of Theoretical Chemistry, State Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
    2. Institute of Photographic Chemistry, Academia Sinica, Beijing 100101, China
  • Received:1999-10-20 Online:2000-12-24 Published:2000-12-24

摘要: 在ZINDO方法基础上,按完全态求和(SOS)公式编制程序并计算了第一超极化率β,研究了巴比妥酸系列衍生物分子的结构、光谱和第一超极化率β(-2ω,ω,ω),β(0,0,0).考察了给体、桥和受体的变化、D-π-A结构及D-A-D结构和D-A结构对β的影响,设计了一系列有实际应用价值的热稳定性好,具有优良非线性光学性质的分子

关键词: 非线性光学材料, 分子设计, 第一超极化率, 巴比妥酸系列衍生物

Abstract: On the basis of ZINDO, according to the sum over state expression, we designed the program for calculating the first hyperpolarizability β . The structures, electron spectra and β (-2ω,ω,ω), β (0,0,0) of a series of babituric acid derivative molecules have been studied.The influence of donor, π-conjugated bridge, acceptor, D-π-A, D-A, D-A-Dstructures on the β was examined.At last, we designed some molecules with excellent NLOproperties and good thermal stability, which have a prospect of practical applications

Key words: Nonlinear optical materials, Molecular design, First hyperpolarizability, Babituric acid derivatives

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