Quantum Mechanical and Rice-Ramsperger-Kassel-Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals

 
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2004 (EN)
Quantum Mechanical and Rice-Ramsperger-Kassel-Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals (EN)

E. Drougas (EN)

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

Quantum mechanical and Rice-Ramsperger-Kassel-Marcus calculations are carried out to study the thermal unimolecular decomposition of CF2XO radicals (X ) Br, Cl). Two kinds of dissociation mechanisms are possible, carbon-halogen bond scission and intramolecular three-center XF elimination. It should be noted that the three-center direct XF elimination has only been able to be characterized at the B3LYP level. X-atom elimination is shown to be the dominant reaction pathway, whereas C-F bond scission and XF elimination have been found to exhibit high energy barriers. On the basis of the ab initio data, energy-specific rate constants k(E) and thermal rate constants k(T,P) are evaluated using master equation numerical analysis. (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

J. Phys. Chem. A (EN)

English

2004


American Chemical Society (EN)



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