Premium
A Symmetric F−H−F Hydrogen Bond in Strontium Bifluoride, Sr[HF 2 ] 2
Author(s) -
Stene Riane E.,
Graubner Tim,
Ivlev Sergei I.,
Karttunen Antti J.,
Kraus Florian
Publication year - 2022
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202100374
Subject(s) - crystallography , chemistry , strontium , bond length , hydrogen bond , ion , intramolecular force , ionic bonding , decomposition , hydrogen , crystal structure , stereochemistry , molecule , organic chemistry
Single crystal X‐ray diffraction shows the hydrogen bond within the [F−H−F] − anion of Sr[HF 2 ] 2 to be symmetric with H−F bond lengths of 1.143(5) Å and an intramolecular F⋅⋅⋅F distance of 2.2826(18) Å. The [HF 2 ] − anion adopts crystallographic C 2 ‐symmetry, however, it is essentially linear with a F−H−F angle of 174(4)°. Solid‐state quantum chemical calculations agree with the experimental findings, showing a slightly bent F−H−F angle of 177.8°. The decomposition of Sr[HF 2 ] 2 to SrF 2 and HF is endothermic by +64 kJ/mol at room temperature. The bonding in the [F−H−F] − anion is clearly ionic both in the solid state and gas phase.