Thermodynamic characteristics of XeF 2 stepwise defluorination reaction have been studied using sophisticated methods of quantum chemistry. The set of standard enthalpies of formation for the XeF 2 -related intermediates (radicals, ions) was obtained using approximation of coupled clusters level of theory [CCSD(T)/complete basis set extrapolation] with Peterson's effective core potential correlation consistent basis sets for Xe. The standard enthalpy of formation for xenon monofluoride radical was determined to be Δ f H°(XeF%) = 15.4 kcal mol −1 (298 K). The radical is formed in the first step of XeF 2 homolytic decomposition which requires 59.7 kcal mol −1 . The second step (XeF% dissociation) is characterized by an extremely low binding energy (BDE (XeF) = 3.1 kcal mol −1 ) explaining the high fluorinating potential of the xenon difluoride. An interpretation of low XeF% stability was given in terms of MO -AO correlation diagrams. It was shown that the electronic structure of XeF% radical may be described as combination of two main configurations, the first of them has a canonical set of MOs with single-occupied HOMO of antibonding character, whereas the second configuration is characterized by low-lying SOMO with main contributions from 5S AO of Xe and 2p z AO of fluorine.

M.Yu. Ovchinnikov

G.A. Masyagutova

S.L. Khursan

Journal of Fluorine Chemistry

《氟化学杂志》包含评论、原始论文和简短的通讯。该杂志涵盖了纯化学和应用研究的所有方面，以及氟的应用，以及氟发挥显着影响的化合物或材料的应用。这可以包括所有化学研究领域（无机、有机、有机金属、大分子和物理化学），还包括关于氟化学的生物/生化相关方面的论文以及药物、农业化学和药理学研究。 《氟化学杂志》还发表环境和工业论文，涉及能源和材料科学中的氟化学方面。涵盖了制备和物理化学研究以及理论、结构和机械方面的内容。然而，本刊不接受纯常规性质的工作。有关氟化学特定主题或选定专题讨论会的评论和特刊，请联系区域编辑了解更多详情。

The Journal of Fluorine Chemistry publishes reviews, original papers, and short communications covering the applications of fluorine and its significant impact on compounds or materials. This journal encompasses all areas of chemical research, including inorganic, organic, organometallic, macromolecular, and physical chemistry. It also includes studies related to the biological and biochemical aspects of fluorine chemistry, as well as research in pharmaceuticals, agricultural chemistry, and pharmacology. The Journal of Fluorine Chemistry further publishes environmental and industrial papers concerning the aspects of fluorine chemistry in energy and materials science, covering preparation and physical chemistry research, as well as theoretical, structural, and mechanical studies. However, the journal does not accept purely routine work. For inquiries regarding reviews and special issues on specific topics in fluorine chemistry or selected symposium discussions, please contact the regional editor.

《Journal of Fluorine Chemistry》包含评论、原始论文和简短的通讯，涵盖了氟的应用及其在化合物或材料中的显著影响。该杂志涉及所有化学研究领域，包括无机、有机、有机金属、大分子和物理化学。此外，还包括氟化学在生物和生化相关方面的研究，以及药物、农业化学和药理学的论文。《Journal of Fluorine Chemistry》还发表关于氟化学在能源和材料科学中的环境和工业论文，内容涵盖制备、物理化学研究以及理论、结构和机械方面的研究。然而，本刊不接受纯常规性质的工作。如需了解有关氟化学特定主题或选定专题讨论会的评论和特刊，请联系区域编辑。

Category	Quartile
化学	4
化学, 无机化学与核化学	4
化学, 有机化学	4

High level ab initio thermochemistry of XeF radical

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Journal Info

Category	Quartile
CHEMISTRY, ORGANIC	3