右旋甲基苯丙胺振动光谱的理论和实验研究

摘要

利用激光共焦显微拉曼光谱技术和显微红外技术采集了右旋甲基苯丙胺的拉曼光谱和红外光谱,用密度泛函理论B3LYP/6-311G++(d,p)基组对分子进行几何构型优化,并进行拉曼和红外光谱的计算.结果表明:右旋甲基苯丙胺的拉曼光谱和红外光谱的计算结果和实验结果基本一致.在此基础上,用Gaussview软件对分子的振动模式进行了详细的归属.研究结果为今后右旋甲基苯丙胺的光谱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重要参考.%The Raman spectrum and infrared spectrum of d-methamphetamine were selected by laser confocal micro-Raman spectroscopy and micro-IR spectroscopy.Geometry structure of d-methamphetamine was optimized by density functional theory (DFT) using B3LYP/6-311G++ (d,p).Meanwhile,Raman spectra and IR spectrum of d-methamphetamine were calculated.The results showed that the theoretically calculated spectra were in agreement with the obtained experimental spectra,and on this basis vibrational modes were assigned by soft of Gaussview.This work provides a strong theoretical basis for identification of d-methamphetamine and also supplies significant reference for the spectroscopy research of amphetamine drugs.