Quantum mechanical studies of CH3OF decomposition pathways

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University of Ioannina
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2004 (EN)
Quantum mechanical studies of CH3OF decomposition pathways (EN)

E. Drougas (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
E. Drougas (EN)

The most important decomposition channels of methyl hypofluorite are studied using high level quantum mechanical techniques. The calculated critical energy barriers show that the O-F bond scission and the two-center 1,2 HF elimination are the main decomposition pathways in analogy with the similar CH3OCl and CH3OBr systems. The principal decomposition products, H2CO+HF, are shown to be formed through two possible competing pathways, the synchronous single-step HF elimination and a two-step mechanism via the O-F bond breaking channel. (EN)

Methyl hypofluorite (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Journal of Molecular Structure: THEOCHEM (EN)



Elsevier (EN)

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