Journal of Fluorine Chemistry 209 (2018) 1–5 Contents lists available at ScienceDirect Journal of Fluorine Chemistry journal homepage: www.elsevier.com/locate/ﬂuor M.Yu. Ovchinnikov, G.A. Masyagutova, S.L. Khursan Ufa Institute of Chemistry of the Russian Academy of Sciences, 71, Pr. Oktyabrya, Ufa, 540045, Russia ARTICLE I NFO ABSTRACT Keywords: Thermodynamic characteristics of XeF stepwise deﬂuorination reaction have been studied using sophisticated Xenon monoﬂuoride methods of quantum chemistry. The set of standard enthalpies of formation for the XeF -related intermediates Ab initio calculations (radicals, ions) was obtained using approximation of coupled clusters level of theory [CCSD(T)/complete basis Standard enthalpy of formation set extrapolation] with Peterson’seﬀective core potential correlation consistent basis sets for Xe. The standard Bond dissociation energy −1 enthalpy of formation for xenon monoﬂuoride radical was determined to be Δ H°(XeF%) = 15.4 kcal mol Coupled clusters theory −1 (298 K). The radical is formed in the ﬁrst step of XeF homolytic decomposition which requires 59.7 kcal mol . The second step (XeF% dissociation) is characterized by an extremely low binding energy (BDE −1 (XeF) = 3.1 kcal mol ) explaining the high ﬂuorinating potential of the xenon diﬂuoride. An interpretation of low XeF% stability was given in terms of MO –
Journal of Fluorine Chemistry – Elsevier
Published: May 1, 2018
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