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Experimental observation of charge-shift bond in fluorite CaF2

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dc.abstract.enOn the basis of a multipole refinement of single-crystal X-ray diffraction data collected using an Ag source at 90 K to a resolution of 1.63 Å−1, a quantitative experimental charge density distribution has been obtained for fluorite (CaF2). The atoms-in-molecules integrated experimental charges for Ca2+ and F− ions are +1.40 e and −0.70 e, respectively. The derived electron-density distribution, maximum electron-density paths, interaction lines and bond critical points along Ca2+⋯F− and F−⋯F− contacts revealed the character of these interactions. The Ca2+⋯F− interaction is clearly a closed shell and ionic in character. However, the F−⋯F− interaction has properties associated with the recently recognized type of interaction referred to as `charge-shift' bonding. This conclusion is supported by the topology of the electron localization function and analysis of the quantum theory of atoms in molecules and crystals topological parameters. The Ca2+⋯F− bonded radii – measured as distances from the centre of the ion to the critical point – are 1.21 Å for the Ca2+ cation and 1.15 Å for the F− anion. These values are in a good agreement with the corresponding Shannon ionic radii. The F−⋯F− bond path and bond critical point is also found in the CaF2 crystal structure. According to the quantum theory of atoms in molecules and crystals, this interaction is attractive in character. This is additionally supported by the topology of non-covalent interactions based on the reduced density gradient.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorStachowicz, Marcin
dc.contributor.authorMalińska, Maura
dc.contributor.authorParafiniuk, Jan
dc.contributor.authorWoźniak, Krzysztof
dc.date.accessioned2024-01-25T00:08:04Z
dc.date.available2024-01-25T00:08:04Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.description.number4
dc.description.volume73
dc.identifier.doi10.1107/S2052520617008617
dc.identifier.issn2052-5206
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106764
dc.identifier.weblinkhttps://doi.org/10.1107/S2052520617008617
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
dc.relation.pages643-653
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enfluorite
dc.subject.encharge-shift bond
dc.subject.enaspherical atom model
dc.subject.enQTAIMC
dc.subject.enanion–anion interaction
dc.titleExperimental observation of charge-shift bond in fluorite CaF2
dc.typeJournalArticle
dspace.entity.typePublication