基于密度泛函的伪麻黄碱拉曼光谱性质研究

DFT study on Raman spectra of pseudo ephedrine

研究伪麻黄碱的拉曼光谱和吸附在纳米银基底上的表面增强拉曼光谱(SERS),利用密度泛函理论B3LYP/6-311G++(d, p)方法对伪麻黄碱分子进行了计算,得到了分子构型信息和理论拉曼光谱,用Gaussview软件对分子振动模式进行了全面的归属,在伪麻黄碱的表面增强拉曼光谱中,采用了自组装方法获得了团簇银纳米表面增强基底,实现了很好的增强效应.实验结果表明:伪麻黄碱的拉曼光谱计算结果和实验结果基本一致,理论计算为伪麻黄碱分子振动峰位的归属提供了重要的依据,伪麻黄碱分子与银纳米表面化学吸附,苯环垂直于纳米基底表面,研究结果为伪麻黄碱的拉曼光谱检验分析提供了理论依据,也为苯丙胺类毒品的光谱分析研究提供了参考.

The normal Raman spectrum and surface enhanced Raman spectrum(SERS)in silver nanomaterial of pseudo ephedrine were studied in this article.Geometry structure and theoretical Raman spectrum of pseudo ephedrine were studied by density functional theory method using B3LYP/6-311G++(d,p),and the vibrational modes were assigned comprehensively by software of Gauss view.The silver cluster nanomaterial substrate was fabricated by self-assembling and achieved good enhancement effect in SERS of pseudo ephedrine.The results showed that the theoretically calculated spectrum of pseudo ephedrine was consistent with the experimental spectrum.Theoretical calculation provided significant basis for assigning the vibrational peaks.The molecule was absorbed on the silver surface,and the benzene ring was perpendicular to the surface.The study provides a strong theoretical basis for the spectroscopy research of pseudo ephedrine,also supplies important reference for the spectroscopy research of amphetamine drugs.