Theoretical Study On Surface Enhancement Raman Spectra Of Herbicide

Surface enhanced Raman spectroscopy(Surface enhanced Raman scattering, used for short SERS) is a kind of very effective detecting interface features and intermolecular interactions, the characterization of Surface molecular adsorption behavior and molecular structure of tool, is applied to study the adsorption of molecules on the Surface orientation and Surface adsorption behaviour, adsorption interface status,and the interface orientation of the biological macromolecules, configuration and conformation and structure analysis. Both at home and abroad in a wide range of this technology was applied to chemical industry, biological medicine, environmental science, nanometer materials and other fields. In recent years, as people on food safety attention, gradually for pesticide residue problems is also more and more attention. In this paper, by using density functional theory, the spirit of aniline, 2, 6-dichlorobenzene glucosinolates formamide, ring grass acyl amine molecules in Gauss program and ADF simulation, research on molecular structure and vibrational spectrum of pesticide residue of actual experiments provide a theoretical basis.1. In theory at the B3 LYP method of DFT is studied under the IPC(IPC), 2, 6-dichlorobenzene glucosinolates formamide(AHD), ring grass acyl amine molecules(NCC) molecular structure and vibrational spectrum, and identify ownership characteristic peak, and discuss the strengthening effect.2. Using DFT theory under DZP and TZP method research IPC, AHD, the structure and vibrational spectrum of NCC, attribution characteristic peak, discuss the enhancement effect.3. Combined with B3 LYP method and DZP and TZP method the change of the characteristic peak, discuss two kinds of the application of surface enhanced Raman spectra of enhancement effect.