Interaction between the L-Ascorbic Acid and the HO2 Hydroperoxyl Radical: An Ab Initio Study

Abstract

We studied the interaction between the L-ascorbic acid C6H8O6 and the HO2 hydroperoxyl radical, using DFT ab initio methods. The purpose of this study is to explore whether the L-ascorbic acid would be able to interact with and possibly reduce the hydroperoxyl radical. We performed static calculations consisting of structural optimizations, using the pseudopotential formalism and the LDA, PBE, and BLYP density functional approximations, including van der Waals corrections. For all the cases considered, we found an interaction between C6H8O6 and HO2, reporting recovery times and absorption energies consistent with a physisorption process and confirming the ability of the L-ascorbic acid to act as a sensor of the HO2 radical.