高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (4): 590.

• 论文 • 上一篇    下一篇

用有限场和耦合微扰方法对N-氧化吡啶及其—NH2,—NO2单双取代衍生物非线性光学性质的研究

苏忠民, 封继康, 任爱民, 张锁秦, 孙家锺   

  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. 东北师范大学化学院, 功能材料化学研究所, 长春 130024
  • 收稿日期:1999-03-17 出版日期:2000-04-24 发布日期:2000-04-24
  • 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);高等学校博士点专项基金

Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH2, NO2-Substituted Derivatives

SU Zhong-Min, FENG Ji-Kang, REN Ai-Min, ZHANG Suo-Qin, SUN Chia-Chun   

  1. 1. Instituteof Theoretical Chemistry, State Key Laboratoryof Theoreticaland Comp utational Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, Instituteof Functional Material Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:1999-03-17 Online:2000-04-24 Published:2000-04-24

摘要: 用FF/PM3,FF/AM1,CPHF/PM3方法,对N-氧化吡啶及其—NH2,—NO2单双取代衍生物体系的非线性光学性质进行了理论研究.结果表明,这类化合物具有很好的非线性光学性质,其中2-NH2-5-NO2-Py-1-O和2-NH2-4-NO2-Py-1-O的二阶非线性光学系数均很大,而2-NH2-5-NO2-Py-1-O三阶非线性光学系数最大,且略大于1-NH2-4-NO2-Ph.

关键词: N-氧化吡啶, 非线性光学性质, FF/PM3, FF/AM1, CPHF/PM3

Abstract: Crystals of pyridine Noxide and its substituted derivatives are the kinds of nonlinear optical materials. By means of Finite Field(FF)/PM3, time dependent and coupled perturbed Hartree-Fock(CPHF)/PM3 calculations, the dipole moments, polarizabilities, first-order hyperpolarizabilities and second-order hyperpolarizabilities of pyridine N-oxide and its NH2, NO2-substituted derivatives are obtained. The results show that this kind of compounds possess larger nonlinear optic properties, and suggest that these compounds are good candidates for nonlinear optical materials. 2-NH2-5-NO2-Py-1-O and 2-NH2-4-NO2-Py-1-O have the largest β, γ among them.

Key words: Pyridine N-oxide, Nonlinear optical property, FF/PM3, FF/AM1, Time-dependent coupled perturbed Hartree-Fock(CPHF)/PM3

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