DENSITY FUNCTIONAL THEORETICAL CALCULATION OF VIBRRATIONAL SPECTROSCOPY AND RAMAN ACTIVITY FOR A CLAAS-SPECIFIC SULFUONYLUREA HERBIDICIDES

摘要

For a reliable analysis of the SERS spectrum,we performed density functional (DFT) theoretical calculations,a quantum mechanical method to investigate the electronic structure of many-body systems to calculate vibrational spectroscopy and raman activity for totally 15 species of sulfuonylurea herbicides that present at a very low concentration and high challenge for the determination in water and soil,that is,chlorsullfuron,metsulfruon,tribenuron methyl,chlorimuron ethyl,cinosulfuron,cyclosulfamuron,ethametsulfuron methyl,bensulfruon,ethoxysulfuron,halosulruon methyl,methyl nicosulfuron,primisulfuron methyl,prosulfuron,pyrazosulruron ethyl thifensulfuron methyl.