Molecular Dynamics Simulation of the HOONO Decomposition and the HO•/NO2• Caged Radical Pair in Water
- 10 July 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 130 (31) , 10036-10037
- https://doi.org/10.1021/ja711365e
Abstract
The decomposition of HOONO in water gives nitrate and a reactive oxidant whose identity has been debated. This oxidant has been argued to be a hydroxyl radical, but reported yields of hydroxyl-radical-trapped products range from only 0% to 40% in different experiments. Other oxidants, including the metastable HOONO*, have been proposed as intermediates. CPMD metadynamics simulations reported here show the mechanism of HOONO decomposition in water and the nature of the caged radical pair.Keywords
This publication has 30 references indexed in Scilit:
- Theoretical Analysis of Peroxynitrous Acid: Characterization of Its Elusive Biradicaloid (HO···ONO) Singlet StatesJournal of the American Chemical Society, 2003
- Peroxynitrate and Peroxynitrite: A Complete Basis Set Investigation of Similarities and Differences between These NOx SpeciesJournal of the American Chemical Society, 2003
- The Rate Constant of the Reaction of Superoxide with Nitrogen Monoxide: Approaching the Diffusion LimitThe Journal of Physical Chemistry A, 2002
- Mechanisms of Peroxynitrite Oxidations and Rearrangements: The Theoretical PerspectiveChemical Research in Toxicology, 1998
- Free Radical Formation in the Peroxynitrous Acid (ONOOH)/Peroxynitrite (ONOO-) SystemChemical Research in Toxicology, 1998
- An ab initio molecular orbital study of the potential energy surface of the HO2+NO reactionThe Journal of Chemical Physics, 1997
- Radical and Concerted Mechanisms in Oxidations of Amines, Sulfides, and Alkenes by Peroxynitrite, Peroxynitrous Acid, and the Peroxynitrite−CO2 Adduct: Density Functional Theory Transition Structures and EnergeticsJournal of the American Chemical Society, 1996
- ESR Spin Trapping Investigation on Peroxynitrite Decomposition: No Evidence for Hydroxyl Radical ProductionBiochemical and Biophysical Research Communications, 1994
- Aromatic hydroxylation and nitration of phenylalanine and tyrosine by peroxynitriteFEBS Letters, 1994
- The Reaction of no With SuperoxideFree Radical Research Communications, 1993