Study of the BHT Oxidation Mechanism Coupling Theory and Experiment.

ABSTRACT: In the present work, the oxidation mechanism of di-t-butyl-hydroxytoluene (BHT) was studied in an aqueous medium through different approaches to have a thorough vision of the physical chemistry: experiments with cyclic voltammetry (CV), quantum chemical calculations, and simulations of CV. Calculations of thermodynamic parameters, such as pK _a and standard oxidation potential (E _ox°), were used to analyze and rationalize the CV experiments. Subsequently, different pathways of the mechanism were constructed, and the most thermodynamically favorable one was selected. Numerical simulations were then used to model this mechanism and compare it with the experimental data. The results show that the oxidation process is due to the coupled loss of an elec

SUBMITTER: Gavilan-Arriazu EM 

PROVIDER: S-EPMC11621955 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature