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On the Mechanism of HOONO to HONO_2 Conversion

We have conducted an examination (using Density Functional Theory) of possible transition states (TS) that could lead to HNO_3 from peroxynitrous acid (HOONO) and 1-2 water molecules.We find no TS 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.

quantum chemical calculations; density functional theory; optimization of transition states; solvation effects; reaction mechanisms; gas-phase conversion; peroxinitrous acid; nitric acid

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