Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590553 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
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 100Â kJ/mol relative to the uncatalyzed reaction. Likewise, the activation energy for isomerization of the syn/anti peroxynitrite conformers is reduced by about 30Â kJ/mol. These reductions make both processes feasible at physiological conditions.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Béla Viskolcz, Svend J. Knak Jensen,