胸腺嘧啶分子振动光谱及其量子化学计算

Vibration spectroscopic analysis and quantum chemical calculation of thymine

分别检测了胸腺嘧啶粉末的拉曼光谱和红外光谱,并用量子化学B3LYP/6-311**G(含电子相关效应的杂化密度泛函理论DFT)方法,对胸腺嘧啶分子进行了几何结构优化,理论计算了胸腺嘧啶分子的拉曼散射光谱和红外光谱,并将计算结果与实验值进行比较.结果表明:采用DFT方法的计算结果能够和实验值很好的吻合.通过Gauss View可视化软件,对胸腺嘧啶分子的振动频率进行了全面的归属.

In this paper,Raman and IR spectra of thymine（Th）were measured respectively in this paper.Molecular structure of Th was optimized and it’s Raman and IR bands were calculated using B3LYP/6-31 1 G（contain Density functional theory,DFT） method.It was found that the calculated values match well with the experimental ones.The vibratinal frequencies of Th molecules were completely assigned with the assistance of Gauss View visualization software.