Unimolecular rearrangement of trans-FONO to FNO 2. A possible model system for atmospheric nitrate formation

G. Barney Ellison, John M. Herbert, Anne B. McCoy, John F. Stanton, P. Szalay

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

A high-level ab initio electronic structure study of the unimolecular rearrangement of trans-FONO to fluoryl nitrate (FNO 2) is presented. The FO + NO → [FONO]* → FNO 2 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 NO 2.

Original languageEnglish
Pages (from-to)7639-7642
Number of pages4
JournalJournal of Physical Chemistry A
Volume108
Issue number38
DOIs
Publication statusPublished - Sep 23 2004

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Fluorine
Isomerization
Excited states
Nitrates
isomerization
Electronic structure
fluorine
nitrates
electronic structure
Atoms
excitation
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Unimolecular rearrangement of trans-FONO to FNO 2. A possible model system for atmospheric nitrate formation. / Ellison, G. Barney; Herbert, John M.; McCoy, Anne B.; Stanton, John F.; Szalay, P.

In: Journal of Physical Chemistry A, Vol. 108, No. 38, 23.09.2004, p. 7639-7642.

Research output: Contribution to journalArticle

Ellison, G. Barney ; Herbert, John M. ; McCoy, Anne B. ; Stanton, John F. ; Szalay, P. / Unimolecular rearrangement of trans-FONO to FNO 2. A possible model system for atmospheric nitrate formation. In: Journal of Physical Chemistry A. 2004 ; Vol. 108, No. 38. pp. 7639-7642.
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