高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (11): 1869.

• 研究论文 • 上一篇    下一篇

设计非线性光学材料的新思路:质子转移增强光学非线性

付伟, 封继康, 潘革波   

  1. 吉林大学理论化学计算国家重点实验室理论化学研究所, 长春 130023
  • 收稿日期:2000-09-04 出版日期:2001-11-24 发布日期:2001-11-24
  • 通讯作者: 张文祥(1962年出生),男,博士,教授,博士生导师,从事环保催化剂研究.E-mail:wth@mai.ljlu.edu.cn E-mail:wth@mai.ljlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29973010;29873016;29890210)资助

Nonlinearity Enhancement by Proton Transfer: A New Strategy for the Design of Nonlinear Optical Materials

FU Wei, FENG Ji-Kang, PAN Ge-Bo   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun130023, China
  • Received:2000-09-04 Online:2001-11-24 Published:2001-11-24

摘要: 从酸的电子给体HO—C6H4—CHCH—C6H4—NO2(OSN)可以向碱的电子受体Me2N—C6H4—CHCH—C5H4N(DAMS)发生质子转移,质子转移后形成的相应离子与其中性分子相比,光学非线性增强.采用ZINDO-SOS,FF/PM3及CPHF/PM3三种方法对其进行了系统的理论研究.三种方法研究结果均表明,质子转移后所产生的离子和相应的中性分子相比,其第一超极化率β和第二超极化率γ-都显著增强.

关键词: 质子转移, 第一超极化率, 第二超极化率, ZINDO-SOS, FF/PM3, CPHF/PM3

Abstract: The theoretical considerations of the molecular hyperpolarizabilities of donor acceptor substituted aromatic molecules show that the transfer of a proton from the electron-donor group of an acid HO-C6H4-CHCH-C6H4-NO2(OSN) to the electron acceptor group of a base Me 2N-C6H4-CHCH-C5H4N(DAMS) could significantly increase β and γ for both resulting ionic species relative to the corresponding neutral molecules by using ZINDO SOS, FF/PM3 and CPHF/PM3 three methods.

Key words: Proton transfer, The first order hyperpolarizabilities, The second order hyperpolarizabilities, ZINDO SOS, FF/PM3, CPHF/PM3

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