Producción CyT

VIBRATIONAL STUDY OF THE POWERFUL PESTICIDE DIELDRIN IN DIFFERENT MEDIA

Articulo

Autoría:

María V. Castillo ; IRAMAIN, MAXIMILIANO ALBERTO ; Lilian Davies ; Maria Eugenia Manzur ; Silvia Antonia. Brandán

Fecha:

2018

Editorial y Lugar de Edición:

BIOCELL

Revista:

BIOCELL, vol. 2 - ISSN 1667-5746
BIOCELL

ISSN:

1667-5746

Resumen *

Dieldrin is an organochlorine compound widely used as insecticide and pesticide, so that it has toxicological properties. Thus, all studies related to this compound are of great importance for environmental and health human. Recent studies have correlated environmental exposure to dieldrin with the incidence of Parkinson?s disease (PD). Experimentally, the detection of dieldrin, due to its toxic characteristics, is normally performed with infrared and Raman spectroscopies because both are useful techniques to analyze trace samples. So far, there are not complete assignments of all bands observed in their vibrational spectra in order to completely identify this substance in all the environments where it can be found. Objectives: To perform the complete assignments of their infrared and Raman spectra and to predict their reactivity in gas and aqueous solution phase. Methodology: To study their most stable structures in gas and aqueous solution phases by using the hybrid B3LYP and WB97XD methods with the 6-31G* and 6-311++G** basis sets while in solution the solvent effects were studied with the PCM and SD models. The Scaled Quantum Mechanical Force Field (SQMFF) approach and the Molvib program were used with their vibrational spectra to perform the complete assignments. Results: the 75 vibration normal modes expected for dieldrin were reported. The frontier orbitals show practically the same behavior in both media than that found for hexachlorobencene. Información suministrada por el agente en SIGEVA

Palabras Clave

VIBRATIONAL STUDYFRONTIER ORBITALSDIELDRINORGANOCHLORIDE