吩噻嗪表面增强拉曼光谱的密度泛函理论研究

Density Functional Theory Study on Surface-Enhanced Raman Spectra of Phenothiazine

吩噻嗪是含有N、S的杂环化合物,具有大的离域π键。用Gaussian 09程序,在B3LYP方法下,Ag原子使用LANL2DZ赝式基组,C、H、N、S等原子使用6-31++G(d,p)基组,优化并计算了吩噻嗪和吩噻嗪银配合物(PTH-Ag)的拉曼光谱,并利用GaussianView对PTH分子进行归属,为食品和产品中吩噻嗪残留的定性、定量测定提供理论依据。计算结果说明连接Ag原子越多,增强效果越明显。

Phenothiazine is a heterocyclic compound containing N,S,has a large delocalizedπbond.With Gaussian 09 program,at the B3 LYP method,Ag atoms using LANL2 DZ pseudopotential basis set,C,H,N,S atoms using 6-31＋＋G（d,p）basis set to optimize and calculate the phenothiazine and phenothiazine hydrochloride silver with the Raman spectra of the compounds（PTH-Ag）,and the GaussianView of PTH molecule to belong and phenothiazine residues in food and products of qualitative and quantitative determination of provide a theoretical basis.The results show that the more Ag atoms are connected,the more obvious enhancement effect.