Experimental observation of charge-shift bond in fluorite CaF2
PBN-AR
Instytucja
Wydział Chemii (Uniwersytet Warszawski)
Informacje podstawowe
Główny język publikacji
en
Czasopismo
Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials (30pkt w roku publikacji)
ISSN
2052-5206
EISSN
Wydawca
DOI
URL
Rok publikacji
2017
Numer zeszytu
Strony od-do
643-653
Numer tomu
B73
Identyfikator DOI
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Słowa kluczowe
en
fluorite; charge-shift bond; aspherical atom model; QTAIMC; anion–anion interaction.
Streszczenia
Język
en
Treść
On 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.
Cechy publikacji
discipline:Chemia
discipline:Geologia
discipline:Chemistry
discipline:Geology
Original article
Original article presents the results of original research or experiment.
Oryginalny artykuł naukowy
Oryginalny artykuł naukowy przedstawia rezultaty oryginalnych badań naukowych lub eksperymentu.
Inne
System-identifier
PBN-R:841413
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