Quantum Mechanical and Rice-Ramsperger-Kassel-Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals
| dc.contributor.author | E. Drougas | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.contributor.author | A.F. Jalbout | en |
| dc.date.accessioned | 2015-11-24T16:45:52Z | |
| dc.date.available | 2015-11-24T16:45:52Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8996 | |
| dc.rights | Default Licence | - |
| dc.title | Quantum Mechanical and Rice-Ramsperger-Kassel-Marcus Investigation of the Thermal Unimolecular Decomposition of CF2BrO and CF2ClO Radicals | en |
| heal.abstract | 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 |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1021/jp040104m | - |
| heal.identifier.secondary | http://blogs.sch.gr/vdrougas/files/2012/11/16.pdf | - |
| heal.journalName | J. Phys. Chem. A | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2004 | - |
| heal.publisher | American Chemical Society | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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