氨基酸分子的光学活性和频效应

引用本文: 应晓, 李红刚, 刘海洋, 王惠, 计亮年. 氨基酸分子的光学活性和频效应[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201302044 shu

Citation: YING Xiao, LI Hong-Gang, LIU Hai-Yang, WANG Hui, JI Liang-Nian. Optically Active Sum Frequency Generation of Amino Acid Molecules[J]. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB201302044 shu

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,

基金项目:
国家自然科学基金(20971046, 21171057, 61178037, 11004256) (20971046, 21171057, 61178037, 11004256)

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

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

English

Optically Active Sum Frequency Generation of Amino Acid Molecules

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 Date: 25 October 2012
Available Online: 25 March 2013
Fund Project:
国家自然科学基金(20971046, 21171057, 61178037, 11004256)

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

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

氨基酸分子的光学活性和频效应

English

Optically Active Sum Frequency Generation of Amino Acid Molecules

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

氨基酸分子的光学活性和频效应

English

Optically Active Sum Frequency Generation of Amino Acid Molecules

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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