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ACI Avances en Ciencias e Ingenierías

SECTION A: EXACT SCIENCES

Vol. 11 No. 3 (2019)

Estudio cinético de la reacción entre el 3,4-Dihidroxibenzaldehído y el radical hidroperoxilo en disolución: Un enfoque teórico

DOI
https://doi.org/10.18272/aci.v11i3.1411
Submitted
March 28, 2019
Published
2019-09-25

Abstract

En este trabajo se estudió la actividad antioxidante del 3,4-Dihidroxibenzaldehído frente al radical hidroperoxilo mediante la teoría de los funcionales de la densidad. Las energías de las barreras de las reacciones se calcularon utilizando la teoría del estado de transición con el nivel de teoría M05-2X/6-311+G(d,p). Los resultados del análisis termoquímico y cinético muestran que el mecanismo de transferencia de hidrógeno es la vía principal por la cual el aldehído disminuye la reactividad del radical hidroperoxilo tanto en medio acuoso como en medio no polar.

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