Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism.

ABSTRACT: Quenching peroxynitrite (a reactive oxidant species) is a vital process in biological systems and environmental chemistry as it maintains redox balance and mitigates damaging effects in living cells and the environment. In this study, we report a systematic analysis of the mechanism of transforming peroxynitrite into nitrate using diaryl selenide in water. Through quantum mechanical calculations, we investigate the dynamic isomerization of peroxynitrite in a homogeneous catalytic environment. The mapped potential energy surfaces (PESs) generated using various methods in conjunction with different basis sets suggest that the isomerization mechanism includes four major steps: the reaction of peroxynitrite with diaryl selenide via oxygen-bound selenium; selenium oxidation in the presence of a

SUBMITTER: Xue Y 

PROVIDER: S-EPMC11682900 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature