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Unimolecular rearrangement of trans-FONO to FNO2. A possible model systems for atmospheric nitrate formation

G. B. Ellison, J. M. Herbert, A. B. McCoy, J. F. Stanton, and P. G. Szalay
J. Phys. Chem. A 108, 7639–7642 (2004)

Abstract

A high-level ab initio electronic structure study of the unimolecular rearrangement of trans-FONO to fluoryl nitrate (FNO2) is presented. The FO + NO → [FONO]* → FNO2 reaction is found to proceed through a tight transition state with a calculated height of 22(3) kcal mol–1. The isomerization process is described qualitatively in terms of a two-state diabatic model that involves the fluorine atom and the ground and first excited σ states of NO2.

[DOI] [PDF]
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