Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides.

In order to obtain the molecular structure vibration information of carbamate pesticide, three carbamate pesticides (carbaryl, carbofuran and aldicarb) were optimized and calculated with B3LYP hybrid functional and 6-31G(d,p) basis set, and their experimental spectra were collected with the Raman spectrometer. The theoretically calculated spectra were compared with the experimental spectra carefully. The results indicated that the theoretically calculated spectra have a very good match with the experimental spectra.

[Density Functional Theory Calculation and Raman Spectroscopy Studies of Organophosphorus Pesticides].

Organophosphorus pesticides were often used for prevention and control disease and insect of plant, and are acute toxic to human and livestock by anti-ache activity. The molecular geometry of three organophosphorus pesticides(dimethoate, trichlorfon and phosalone) were constructed on Gauss View3.07, and Density functional theory (DFT) was used to optimize and calculate the vibrational wavenumbers of three organophosphorus pesticides by B3LYP hybrid functional and 6-31G(d, p) basis set.