物理化学学报 >> 2013, Vol. 29 >> Issue (04): 731-736.doi: 10.3866/PKU.WHXB201302044

理论与计算化学 上一篇    下一篇

氨基酸分子的光学活性和频效应

应晓1, 李红刚1, 刘海洋2, 王惠3, 计亮年3   

  1. 1 华南理工大学应用物理系, 广州 510641;
    2 华南理工大学化学系, 广州 510641;
    3 中山大学光电材料与技术国家重点实验室, 广州 510275
  • 收稿日期:2012-10-25 修回日期:2013-02-04 发布日期:2013-03-25
  • 通讯作者: 刘海洋 E-mail:chhyliu@scut.edu.cn
  • 基金资助:

    国家自然科学基金(20971046, 21171057, 61178037, 11004256)和中山大学光电材料与技术国家重点实验室开放基金资助项目

Optically Active Sum Frequency Generation of Amino Acid Molecules

YING Xiao1, LI Hong-Gang1, LIU Hai-Yang2, WANG Hui3, JI Liang-Nian3   

  1. 1 Department of Applied Physics, South China university of Technology, Guangzhou 510641, P. R. China;
    2 Department of Chemistry, South China university of Technology, Guangzhou 510641, P. R. China;
    3 State Key Laboratory of Optoelectronics Materials and Technologies, Sun-Yat Sen University, Guangzhou 510275, P. R. China
  • Received:2012-10-25 Revised:2013-02-04 Published:2013-03-25
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20971046, 21171057, 61178037, 11004256) and State Key Laboratory of Optoelectronic Materials and Technologies of Sun Yat-Sen University, China.

摘要:

用带限制场Hartree-Fock (RHF/6-311++G**)从头算的方法进行分子构型优化, 单激发态组态相互作用(CIS/6-311++G**)计算各种需要的相关数据; 应用态求和理论, 以长度偶极矩和速度偶极矩两种形式模拟了一系列氨基酸离子的光学活性和频效应(OA-SFG)光谱. 结果表明速度偶极矩计算得到的一系列氨基酸离子的和频效应光谱强度顺序能很好地与实验相吻合, 而长度偶极矩形式计算得到的结果与实验不吻合. 引起这两种形式和频效应光谱理论计算结果差别的原因是由于长度偶极矩形式具有原点敏感性, 而速度偶极矩没有. 速度偶极矩方法更适用于分子光学活性和频效应的模拟.

关键词: 氨基酸, 光学活性, 和频效应, 模拟

Abstract:

Optically active sum frequency generation (OA-SFG) spectra of a series of chiral amino acid molecules are simulated with the dipole length and dipole velocity formalisms using the sum-over-states theory based on ab initio restricted Hartree-Fock (RHF/6-311++G**) and configuration interaction singles (CIS/6-311++G**) quantum chemistry calculations. OA-SFG spectra calculated by the dipole velocity method accurately reproduce the experimental relative intensity of OA-SFG spectra of amino acids, but the dipole length simulation did not. This is because of the origin-sensitivity of dipole length formulations. This study shows that it is preferable to use the dipole velocity method over the dipole length method to simulate OA-SFG spectra.

Key words: Amino acid, Optical activity, Sum frequency generation, Simulation

MSC2000: 

  • O641