Theoretical studies of carbon dioxide catalysis of peroxynitrite isomerizations

The carbon dioxide mediated isomerization of peroxynitrite to nitrate is investigated theoretically using density functionals methods. It is found that carbon dioxide, as a catalyst, lowers the activation energy by about 100 kJ/mol relative to the uncatalyzed reaction. Likewise, the activation energy for isomerization of the syn/anti peroxynitrite conformers is reduced by about 30 kJ/mol. These reductions make both processes feasible at physiological conditions.