环草酰胺表面增强拉曼光谱密度泛函理论研究

Surface-Enhanced Raman Scattering of N-(3,4-Dichlorophenyl)cyclopropanecarboxamide Clobber Cipromid on Silver by Density Functional Theory Calculations

根据密度泛函理论(DFT),在B3LYP方法下,Ag原子使用LANL2DZ赝式基组,C,H,N,O和Cl原子使用6-31++G(d,p)基组,优化并计算了环草酰胺和环草酰胺银配合物的拉曼光谱,并利用密度泛函理论对环草酰胺分子拉曼光谱及其SERS进行详细归属,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。

The Raman shifts in the observed SERS spectra of N-(3,4-Dichlorophenyl)cyclopropanecarboxamide Clobber Cipromid were simulated by density functional theory calculation using the B3 LYP functional with Lanl2 dz and 6-31++G(d,p)(C,H,N)/Lanl2dz(Ag)basis set for the NCC,Ag-NCC,Ag3-NCC,Ag4-NCC,Ag4-NCC and Ag6-NCC complex.The Raman and SERS bands of NCC were assigned on the basis of the calculation results of DFT.Phenothiazine residues in food and products of qualitative and quantitative determination of provide a theoretical basis.The more bonded Ag atoms,the more closed the experimental values.