Abstract

DEMONSTRATION OF MOLECULAR OXIDATION THROUGH QUANTUM CHEMISTRY

*Manuel González Pérez, María del Rosario Leticia Cabrera-Lara, Germán Barrientos-Cabrera, Manuel Aparicio-Razo, Laura Contreras-Mioni, Angel Vladimir Ibañez Barzalobre, Jesús Alejandro Martínez Juárez, Oscar Sánchez Parada

ABSTRACT

Life is a term that carries implicit permanent oxidation-reduction processes. During these chemical reactions, the atoms win, give up electrons, combine and separate from other elements to form new compounds and achieve stability. The purpose of this research was to demonstrate molecular oxidation through quantum chemistry. We applied the hyperchem software to obtain quantum calculations based on the theory of the electron transfer coefficient (ETC) to perform the calculations. In conclusion, we demonstrate that H2O is an excellent antioxidant. The H2 ETC is very high because electron transfer is very unlikely. From a molecular perspective, in cross-band, H2 is more likely to be an O2 oxidizing agent due to its lower ETC. O2 oxidizes to the H2O in accordance to classic chemistry.

Keywords: Molecular oxidation, Quantum chemistry, Oxidative reactions.