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Surface-enhanced Raman Spectroscopy Theory Study Of Several Insecticides

Posted on:2018-11-25Degree:MasterType:Thesis
Country:ChinaCandidate:B YuFull Text:PDF
GTID:2351330515961698Subject:Biochemistry and Molecular Biology
Abstract/Summary:PDF Full Text Request
Surface-enhanced Raman Spectroscopy(SERS)is based on Raman scattering,then combined with the surface enhancement mechanism developed by the formation of a detection with the highest sensitivity,high efficiency,low cost detection technology.This technology is used in a variety of scientific fields at home and abroad.There are three conventional insecticides Phenothiazine,Cyromazine,Acetamiprid,which mainly used to kill pests on fruit trees,cucumber,tobacco and straws.In this paper,Density Functional Theory(DFT)is used to optimize geometry and calculate the vibration frequency of Phenothiazine,methotrexate,acetamiprid molecules,it is elect Hybrid density functional method(the Becke three-parameter Lee-Yang-Parr)to plus diffuse function(++)for all atoms in the system.d polarization functions on the heavy atoms except hydrogen,p polarization functions on hydrogen atoms,as 6-31 ++ G(d,p)basis set,the use of pseudopotential basis set(LANL2DZ)for Ag atoms,this basis set is often used in the calculation of transition metal systems.The results of output were visualized by Gaussview 5.0,The Raman spectra and Surface Enhancement Raman spectra of silver complexes were specifically identified,and discuss the enhancement effect.The results show that the more Ag atoms are connected,the more obvious enhancement effect.SERS can provide a theoretical basis for pesticide residues in agricultural products,give theoretical help for pesticide research and food regulatory work,and supply a new direction for the detection technology of insecticides,offer a theoretical basis for qualitative and quantitative detection of pesticide residues.
Keywords/Search Tags:Surface-enhanced Raman Spectroscopy(SERS), Density Functional Theory(DFT), pesticide residues
PDF Full Text Request
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