Theoretical study of the thermal decomposition and isomerization of the Ξ±-bromoethoxy radicals
| dc.contributor.author | Drougas, E., | en |
| dc.contributor.author | Kosmas, Agnie M. | en |
| dc.date.accessioned | 2015-11-24T16:51:26Z | |
| dc.date.available | 2015-11-24T16:51:26Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9730 | |
| dc.rights | Default Licence | - |
| dc.title | Theoretical study of the thermal decomposition and isomerization of the Ξ±-bromoethoxy radicals | en |
| heal.abstract | A theoretical study of the thermal decomposition and isomerization channels of Ξ±-bromoethoxy radicals is reported. Geometry optimizations were carried out at the MP2(full)/6-311G(d,p) level of theory and energetics were calculated using G2MP2 theory. Bond scission, intramolecular three-center HBr elimination and isomerization processes have been examined. Energy-specific rate constants k(E) and thermal rate constants k(T) under atmospheric conditions, were evaluated using Rice-Ramsberger-Kassel-Marcus theory. The calculations indicate that C-Br bond scission is the dominant decomposition channel, providing theoretical evidence for the previous experimental result. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | doi:10.1016/j.cplett.2003.08.036 | - |
| heal.identifier.secondary | http://www.sciencedirect.com/science/article/pii/S0009261403014222 | - |
| heal.journalName | Chem. Phys. Lett. | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2003 | - |
| heal.publisher | Elsevier | 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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