Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/10035
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dc.contributor.authorAgnie M. Kosmasen
dc.contributor.authorDemetrios K. Papayannisen
dc.contributor.authorEvangelos Tsiarasen
dc.date.accessioned2015-11-24T16:53:33Z-
dc.date.available2015-11-24T16:53:33Z-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/10035-
dc.rightsDefault Licence-
dc.subjectChloronitromethaneen
dc.subjectWater catalytic effecten
dc.subjectHydrogen bonding complexen
dc.titleA computational study of the water-catalyzed reaction of chlonitromethane with the OH radicalen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryhttp://dx.doi.org/10.1016/j.comptc.2013.06.028-
heal.identifier.secondaryhttp://www.sciencedirect.com/science/article/pii/S2210271X1300265X-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.publicationDate2013-
heal.abstractA computational investigation of the catalytic activity of the water molecules in the OH initiated degradation mechanism of chloronitromethane is presented. The effect of the water solvated environment is shown to be so important that even single water molecules can act as catalysts in this radical-molecule reaction, accelerating substantially the dissociation mechanism. The calculations that involve the single coordination of one water molecule, show very clearly the significant lowering of the potential energy surface and the considerable reduction of the activation energy for the H abstraction pathway that initiates the decomposition process.en
heal.publisherElsevieren
heal.journalNameComputational and Theoretical Chemistryen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ

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