Study of electrochemical mechanisms using computational simulations: Application to Phenol Butylated Hydroxyanisole

Abstract

Understanding the physicochemical properties of organic compounds with potential biological uses is central in current research topics. Thus, students must pursue the integration of different fields of chemistry to obtain and understand the physicochemical parameters that characterize the mechanism of action of key organics compounds. This proposal encourages the use of computational chemistry in conjunction with experimentally reported data, to study the general oxidation mechanism of a commonly used commercial antioxidant, phenol butylated hydroxyanisole (BHA). The present methodology will let students handle and analyze both thermodynamic and kinetic information. Results allow proposing all possible BHA oxidation paths and concluding which one of them is the most likely to occur, based on the evaluation of theoretical and experimental data. Overall, students are allowed to experience a systematic approach to studying the physicochemical behavior of one organic molecule within a research-like environment.