摘要
采用密度泛函理论（Density Functional Theory,DFT）,在B3LYP/6-31＋＋G（d,p）（C,H,N,S）和Lanl2dz（Ag）水平上,对三环唑分子及其Ag3复合物的结构进行了优化;通过计算频率,获得了三环唑分子及其Ag3复合物的拉曼光谱,和实验获得的表面增强拉曼光谱（SERS）进行了对比;利用势能函数分布（PED）对拉曼光谱进行了指认,通过静态极化率和自然键轨道布局分析结合SERS光谱推测了三环唑和增强基底之间的吸附方式,三环唑分子是以垂直或近垂直的方式吸附在银增强基底上.
Raman scattering spectra and optimized geometries of the tricyclazole（TCZ）molecule and TCZ-Ag3 complex was calculated using density functional theory（DFT）wtih B3 LYP functional at the level of 6-31＋＋G（d,p）set for C,H,N atoms and LanL2 DZ for Ag respectively in this paper.Raman spectra were obtained from the calculation results of the frequencies,the vibrational mode was assigned on the basis of potential energy distribution（PED）.The molecular electrostatic potential and HOMO-LUMO orbital energy of TCZ was obtained.The excited states of TCZ and TCZ-Ag3 complex were calculated using time-dependent density functional theory（TD-DFT）,the predicted adsorption mode of TCZ on silver enhanced substrate was vertical or nearly vertical.
作者
陈玉锋
邵长斌
左明辉
庄志萍
Chen Yu-feng;SHAO Chang-bin;ZUO Ming-hui;ZHUANG Zhi-ping(Chemistry and Chemical Engineering department of Mudanjiang Normal University, Mudanjiang 157012, China)
出处
《分子科学学报》
CAS
CSCD
北大核心
2018年第3期246-250,共5页
Journal of Molecular Science
基金
博士科研启动基金资助项目(MNUB201612)
2017年黑龙江省教育厅备案项目(1352MSYYB)
黑龙江省级重点创新预研资助项目(SY2014003)
国培计划资助项目(GP201616)
关键词
密度泛函理论
表面增强拉曼光谱
三环唑
density functional theory
surface enhanced raman spectrum
tricyclazole
