High level ab initio thermochemistry of XeF radical

High level ab initio thermochemistry of XeF radical 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 – http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Fluorine Chemistry Elsevier

High level ab initio thermochemistry of XeF radical

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0022-1139
eISSN
1873-3328
D.O.I.
10.1016/j.jfluchem.2018.02.003
Publisher site
See Article on Publisher Site

Abstract

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

Journal of Fluorine ChemistryElsevier

Published: May 1, 2018

References

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