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Updated: Jul 11, 2026

An Experimental Protocol for Studying Mineral Effects on Organic Hydrothermal Transformations
Published on: August 8, 2018
On the mechanism of HOONO to HONO2 conversion
B S Jursic1, L Klasinc, S Pecur
1Department of Chemistry, University of New Orleans, Louisiana 70148, USA.
Abstract:
We have conducted an examination (using density functional theory) of possible transition states that could lead to HNO3 from peroxynitrous acid (HOONO) and one or two water molecules. We find no transition states with free energies in the range of 20 kcal/mol, i.e., near the experimental value in solution. The implications for the mechanism of conversion of HOONO to nitrate are discussed.
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