哈尔满碱表面增强拉曼光谱的理论研究

Theory Study on Surface-Enhanced Raman Spectra of Harmane

根据密度泛函理论,采用B3lyp方法,对C,H和N原子使用6-311++G(d,p)基组,Ag原子使用Lanl2dz赝式基组,优化并计算哈尔满碱(HRM)及其银配合物的拉曼光谱,并利用密度泛函理论对哈尔满碱分子的表面增强拉曼光谱进行详细的归属和指认,理论计算HRM及其银配合物的拉曼光谱与实验测定的拉曼光谱及SERS符合得较好。随着哈尔满碱分子配合物的Ag原子数增加,拉曼光谱也相应增强。

Density functional theory and B3 lyp method are used to use 6-311++G(d,p)basis set for C,H,N atoms,Lanl2 dz is used to use Ag atom,Harmane base and its silver complex Raman spectroscopy was optimized and calculated.Density functional theory was used to assign the surface enhanced Raman spectroscopy(SERS)of Harmane base molecules in detail.As the number of Ag atoms increases,the providing a theoretical basis for the qualitative and quantitative determination of harmane base residues in alkaloids.