摘要
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.
出处
《光散射学报》
北大核心
2016年第2期112-115,共4页
The Journal of Light Scattering
基金
黑龙江省教育厅项目(12511579)
牡丹江师范学院研究生学术创新项目(yjsxscx2015-10mdjnu)
关键词
吩噻嗪
吩噻嗪银配合物
密度泛函理论
表面增强拉曼光谱
phenothiazine
phenothiazine silver complexes
density functional theory
surface-enhanced Raman spectroscopy