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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 .
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Ellison et al. (2004) studied this question.
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