原子与分子物理学报2024，Vol.41Issue(4)：51-55,5.DOI:10.19855/j.1000-0364.2024.041008
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
摘要
Abstract
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 e-phedrine were studied by density functional theory method using B3LYP/6-311G + +(d,p),and the vibra-tional 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 re-sults 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.关键词
拉曼光谱/伪麻黄碱/密度泛函理论/表面增强拉曼Key words
Raman spectrum/Pseudo ephedrine/Density functional theory/Surface enhanced Raman spectrum分类
化学化工引用本文复制引用
姚晓飞,王丹琳,王美佳,胡爽..基于密度泛函的伪麻黄碱拉曼光谱性质研究[J].原子与分子物理学报,2024,41(4):51-55,5.基金项目
国家重点研发计划项目(2022YFC3300902) （2022YFC3300902）
北京市教育委员会科研计划项目(KM202114019001) （KM202114019001）
