麻黄碱的密度泛函理论计算及拉曼光谱研究  

Raman Spectra Studies of Ephedrine Based on Density Functional Theory

作　　者：姚晓飞 王跃[1] 胡爽 刘玉勇[1] 王丹琳 YAO Xiaofei;WANG Yue;HU Shuang;LIU Yuyong;WANG Danlin(Beijing Police College,Beijing 102202)

机构地区：[1]北京警察学院,北京102202

出　　处：《分析科学学报》2024年第1期15-19,共5页Journal of Analytical Science

基　　金：国家重点研发计划项目(2022YFC3300902);北京市教育委员会科研计划项目(KM202114019001)。

摘　　要：用密度泛函理论B3LYP/6-311G++(d,p)方法优化了麻黄碱分子结构,计算了理论拉曼光谱,以此为依据,对麻黄碱的常规拉曼光谱进行了详细的指认,用Gaussview5.0软件对其峰位进行了详细的归属。采用了自组装方法,经氨基化处理后的玻片与银溶胶结合,获得了具有二维结构的纳米银基底,研究了沉积在基底表面麻黄碱的表面增强拉曼光谱,结果表明,实验所得拉曼光谱与理论计算拉曼光谱基本一致,该分子与银纳米表面化学吸附,苯环与银基底垂直。该研究为麻黄碱的快速、痕量检测提供了理论依据,也为冰毒类毒品拉曼光谱分析提供了重要参考。Geometry structure of ephedrine was optimized by density functional theory method using B3LYP/6-311G++(d,p)and the normal Raman spectrum was studied.On this basis,the normal Raman spectrum of ephedrine was assigned in detail and the vibrational peaks were assigned by software of Gaussview5.0.The glass substrate was treated with amination as a linker with the silver sol,and the 2-dimensional metallic nanostructure substrate was fabricated by self-assembling.The surface enhanced Raman spectrum of ephedrine was obtained.The experimental results showed that theoretically calculated spectrum of ephedrine was in agreement with the experimental spectrum.The ephedrine molecule is chemical adsorbed on the silver surface and the benzene ring was perpendicular to the surface.The work provides a strong theoretical basis for the rapid and trace identification of ephedrine and also supplies important reference for the Raman spectroscopy research of ice drugs.

关 键 词：拉曼光谱 麻黄碱 密度泛函理论 表面增强拉曼 

分 类 号：O657.37[理学—分析化学] O641[理学—化学]