3种苯丙胺类违禁化学品拉曼光谱的密度泛函理论研究

Density Functional Theory Study on Raman Spectra of Three Amphetamine Molecules

采用Gaussian09量子化学程序包,B3LYP/6-31+G(d,p)基组水平上对三种苯丙胺类分子苯丙胺(Amphetamine,AM)、甲基苯丙胺(methamphetamine,MA)、亚甲基二氧基甲基苯丙胺(3,4-methylenedioxymethamphetamine,MDMA)的结构进行了优化,通过频率计算,绘制了分子的拉曼光谱图,对其拉曼特征峰进行了指认和归属;讨论了3种分子的前线轨道及能隙差,通过分子表面静电势分布和简缩福井函数分析,预测了3种分子发生亲电/亲核反应的位置。

In this paper,the Raman spectra of amphetamine(AM),methamphetamine(MA)and 3,4-methylenedioxymethamphetamine(MDMA)were studied using the Gaussian 09 package with the density functional theory(DFT).The Raman spectra of the molecules were obtained and the vibrational modes were assigned through the VEDA4.The frontier molecular orbital and the HOMO-LUMO energy gap of the three amphetamine molecules were discussed.In addition,the electrostatic potential distribution and condensed Fukui function of the three amphetamine molecules were discussed to predict the site of the electrophilicity and nucleophilicity rection.