Quantum mechanical studies of CHBrCl+(3P)O reaction
| dc.contributor.author | Evangelos Drougas, Agnie M. Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:45:55Z | |
| dc.date.available | 2015-11-24T16:45:55Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/9003 | |
| dc.rights | Default Licence | - |
| dc.title | Quantum mechanical studies of CHBrCl+(3P)O reaction | en |
| heal.abstract | The reaction of ground state oxygen atoms with the chlorobromomethyl radical is investigated using high levels of electronic molecular structure theory. The calculations indicate an association-elimination mechanism through the formation of the energy-rich intermediates CHClBrO* and CClBrOH*. The C-Br bond scission and the HBr elimination are the main dissociation pathways of the chlorobromomethoxy radical but Cl release is also shown to be competitive. The hydroxychlorobromomethyl intermediate, CClBrOH, exhibits a much higher stability than CHClBrO with the HBr elimination being the only channel leading to more stable products. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | doi:10.1016/j.cplett.2005.11.048 | - |
| heal.identifier.secondary | http://blogs.sch.gr/vdrougas/files/2012/11/5.pdf | - |
| heal.journalName | Chem. Phys. Lett. | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| 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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