Author/Authors :
Contreras، نويسنده , , Renato and Galvلn، نويسنده , , Marcelo and Oliva، نويسنده , , Mَnica and Safont، نويسنده , , Vincent S. and Andrés، نويسنده , , Juan-Carlos Guerra، نويسنده , , Doris and Aizman، نويسنده , , Arie، نويسنده ,
Abstract :
For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate 3HOONO∗ was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as one of the possible activated species responsible for the potent oxidant activity attributed to H-peroxynitrite. A theoretical analysis based on spin density-dependent reactivity indices consistently explains the observed reactivity of this molecule in biological and model systems.
