Theoretical studies of carbon dioxide catalysis of peroxynitrite isomerizations

B. Viskolcz, Svend J Knak Jensen

Research output: Contribution to journalArticle

5 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)57-60
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - Oct 24 2005


  • Carbon dioxide
  • Density functional geometry optimization
  • Molecular anions
  • Nitrate
  • Oxidative stress
  • Peroxynitrite
  • Reaction intermediates
  • Transition states

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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