Quantum mechanical studies of CH3OF decomposition pathways
| dc.contributor.author | E. Drougas | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.contributor.author | S.D. Peyerimhoff | 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/123456789/9002 | |
| dc.rights | Default Licence | - |
| dc.subject | Methyl hypofluorite | en |
| dc.subject | Decomposition pathways | en |
| dc.title | Quantum mechanical studies of CH3OF decomposition pathways | en |
| heal.abstract | 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 |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1016/j.theochem.2004.04.022 | - |
| heal.identifier.secondary | http://www.sciencedirect.com/science/article/pii/S0166128004002490 | - |
| heal.journalName | Journal of Molecular Structure: THEOCHEM | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2004 | - |
| 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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