Year: 2024
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 p K 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 electron and a proton in the first instance, followed by an irreversible second electron-transfer process without loss of protons, mainly due to the adsorption of the products of the first oxidation on the electrode surface. The effect of different pH values on this oxidative mechanism was also analyzed, with alkaline pH of 12 as a medium where changes in reactivity were observed as the appearance of a new peak in the second voltammetric sweep, the interpretation of this peak is also provided.
Source: ACS Organic & Inorganic Au
Authors: Edgardo Maximiliano Gavilán-Arriazu, Rubén Darío Alaniz, Patcharawat Charoen-amornkitt, Juan Manuel Fernández, Gastón Darío Pierini, Sergio Antonio Rodriguez
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,500
OpenAlex ID: W4402997359