Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides.
Guang Pu Xue Yu Guang Pu Fen Xi
; 37(3): 766-71, 2017 Mar.
Article
em Zh, En
| MEDLINE
| ID: mdl-30148565
ABSTRACT
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. The vibrational peaks of three carbamate pesticides were assigned between the range of 400ï½3 200 cm-1, and the characteristic peaks of carbamate pesticide were found at 874, 1 014, 1 162 and 1 716 cm-1. The characteristic peaks of three carbamate pesticides were found by the contrast of the experimental spectra. The results can provide a theoretical basis for the detection of carbamate pesticide, and will be applied to the identification of carbamate pesticide residues in agricultural products.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Praguicidas
/
Espectroscopia de Infravermelho com Transformada de Fourier
Tipo de estudo:
Prognostic_studies
Idioma:
En
/
Zh
Ano de publicação:
2017
Tipo de documento:
Article