甲基苯丙胺光谱性质的密度泛函分析与指认

摘要

采用密度泛函理论的DFT/B3LYP/6-311+G(d,p)方法和基组,对甲基苯丙胺的UV-Vis光谱，IR光谱,1HNMR光谱和荧光光谱进行了理论模拟和指认。自然电荷计算表明，胺基N和H原子很可能是其发挥药理活性的亲电和亲核反应中心。%Using density functional theory DFT/B3LYP/6-311+G (d, p) method and basis set, UV-Vis spectroscopy, IR spectroscopy, 1HNMR spectrum and fluorescence spectroscopy of methamphetamine were studied by the theoretical simulation and identification. Natural charge calculation shows that N and H atoms of amine may be electrophilic and nucleophilic reaction center to play the pharmacological activity.