Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

How Metal Influence on Reaction Mechanism of Antioxidants Considering the Solvent Effect: A DFT level Study

Version 1 : Received: 31 July 2023 / Approved: 1 August 2023 / Online: 2 August 2023 (08:16:52 CEST)

A peer-reviewed article of this Preprint also exists.

Delgado-Alfaro, R.A.; Gómez-Sandoval, Z. How Sn(IV) Influences on the Reaction Mechanism of 11, tri-Butyl p-Coumarate and Its tri-Butyl-tin p-Coumarate Considering the Solvent Effect: A DFT Level Study. Computation 2023, 11, 220. Delgado-Alfaro, R.A.; Gómez-Sandoval, Z. How Sn(IV) Influences on the Reaction Mechanism of 11, tri-Butyl p-Coumarate and Its tri-Butyl-tin p-Coumarate Considering the Solvent Effect: A DFT Level Study. Computation 2023, 11, 220.

Abstract

Antioxidants are molecules that neutralize free radicals. In general, the reaction mechanisms of antioxidants are well known. The main reaction mechanisms of antioxidants are electron transfer (ET), proton transfer (PT), H atom transfer (HAT) and radical adduction (RAF). The study of these mechanisms is helpful to understand how antioxidants control high free radical levels on the cell. There are many studies focused on determine the main mechanism of an antioxidant to neutralize a wide spectrum of radicals, mainly reactive oxygen species (ROS) type radicals. Most of these antioxidants are polyphenols type compounds. Some esters, amides and metal-antioxidants have shown antioxidant activity. There are few experimental and theoretical studies about the antioxidant reaction mechanism of the aforementioned compounds. In this work, we shown the reaction mechanism proposed of an amide and its metal-antioxidant counterpart. We show how the presence of the metal increase the electron transfer on polar media and the H transfer in non-polar media. Even though, esters and amides are non-polar compound, the scavenger activity is good for the metal-antioxidant compound in no-polar media

Keywords

reaction mechanism, solvent, antioxidant, metal influence

Subject

Chemistry and Materials Science, Theoretical Chemistry

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