降血脂药物阿托伐他汀光谱性质的密度泛函研究

Study on Spectroscopic Properties of Cholesterol-lowering Drug Atorvastatin by Density Functional Theory

采用密度泛函理论的DFT/B3LYP/6-31+G(d,p)方法和基组,对阿托伐他汀药物分子的紫外-可见(UV-Vis)吸收光谱,红外(IR)吸收光谱,拉曼(Raman)吸收光谱,核磁共振(1HNMR)吸收光谱和分子荧光发射光谱等谱学性质,进行了模拟和归属分析,所得模拟结果基本与实验数据相吻合。

Using density functional theory DFT/B3LYP/6-31＋G（d,p） method and basis set, electronic spectra of UV-Vis spectroscopy, IR spectroscopy, 1HNMR spectrum and fluorescence spectroscopy of atorvastatin were studied by the theoretical simulation and identifying.