A Symmetric F−H−F Hydrogen Bond in Strontium Bifluoride, Sr[HF2]2

Riane E. Stene; Tim Graubner; Sergei I. Ivlev; Antti J. Karttunen; Florian Kraus

doi:10.1002/zaac.202100374

A Symmetric F−H−F Hydrogen Bond in Strontium Bifluoride, Sr[HF₂]₂

Riane E. Stene
, Tim Graubner
, Sergei I. Ivlev
, Antti J. Karttunen
, Florian Kraus^*

^*Tämän työn vastaava kirjoittaja

University of Marburg

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

3 Sitaatiot (Scopus)

157 Lataukset (Pure)

Abstrakti

Single crystal X-ray diffraction shows the hydrogen bond within the [F−H−F]⁻ anion of Sr[HF₂]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 [HF₂]⁻ anion adopts crystallographic C₂-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[HF₂]₂ to SrF₂ 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.

Alkuperäiskieli	Englanti
Artikkeli	e202100374
Sivumäärä	7
Julkaisu	Zeitschrift fur Anorganische und Allgemeine Chemie
Vuosikerta	648
Numero	10
Varhainen verkossa julkaisun päivämäärä	7 tammik. 2022
DOI - pysyväislinkit	https://doi.org/10.1002/zaac.202100374
Tila	Julkaistu - 25 toukok. 2022
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

We thank Dr. Matthias Conrad for helpful discussions and Solvay for generous donations of fluorine. T. G. thanks the HPC‐EUROPA3 (INFRAIA‐2016‐1‐730897) for a travel grant and the computing resources provided by CSC, the Finnish IT Center for Science. Open Access funding enabled and organized by Projekt DEAL.

Pääsy asiakirjaan

10.1002/zaac.202100374Lisenssi: CC BY

CHEM_Stene_et_al_A_Symmetric_F-H-F_Hydrogen_Bond_2022_ZAACFinal published version, 1,57 MBLisenssi: CC BY

Muut tiedostot ja linkit

Linkki julkaisuun Scopuksessa

CSD 2117873: Experimental Crystal Structure Determination
Stene, R. E. (Creator), Graubner, T. (Creator), Ivlev, S. I. (Creator), Karttunen, A. (Creator) & Kraus, F. (Creator), Cambridge Crystallographic Data Centre , 12 marrask. 2022
DOI - pysyväislinkki: 10.25505/fiz.icsd.cc292thq
Tietoaineisto: Dataset

Siteeraa tätä

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title = "A Symmetric F−H−F Hydrogen Bond in Strontium Bifluoride, Sr[HF2]2",

abstract = "Single crystal X-ray diffraction shows the hydrogen bond within the [F−H−F]− anion of Sr[HF2]2 to be symmetric with H−F bond lengths of 1.143(5) {\AA} and an intramolecular F⋅⋅⋅F distance of 2.2826(18) {\AA}. The [HF2]− anion adopts crystallographic C2-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[HF2]2 to SrF2 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.",

author = "Stene, \{Riane E.\} and Tim Graubner and Ivlev, \{Sergei I.\} and Karttunen, \{Antti J.\} and Florian Kraus",

note = "Dataset CCDC 2117873, lis{\"a}{\"a}n kun landing page on auki Funding Information: We thank Dr. Matthias Conrad for helpful discussions and Solvay for generous donations of fluorine. T. G. thanks the HPC‐EUROPA3 (INFRAIA‐2016‐1‐730897) for a travel grant and the computing resources provided by CSC, the Finnish IT Center for Science. Open Access funding enabled and organized by Projekt DEAL. Publisher Copyright: {\textcopyright} 2021 The Authors. Zeitschrift f{\"u}r anorganische und allgemeine Chemie published by Wiley-VCH GmbH",

year = "2022",

month = may,

day = "25",

doi = "10.1002/zaac.202100374",

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volume = "648",

journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",

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TY - JOUR

T1 - A Symmetric F−H−F Hydrogen Bond in Strontium Bifluoride, Sr[HF2]2

AU - Stene, Riane E.

AU - Graubner, Tim

AU - Ivlev, Sergei I.

AU - Karttunen, Antti J.

AU - Kraus, Florian

N1 - Dataset CCDC 2117873, lisään kun landing page on auki Funding Information: We thank Dr. Matthias Conrad for helpful discussions and Solvay for generous donations of fluorine. T. G. thanks the HPC‐EUROPA3 (INFRAIA‐2016‐1‐730897) for a travel grant and the computing resources provided by CSC, the Finnish IT Center for Science. Open Access funding enabled and organized by Projekt DEAL. Publisher Copyright: © 2021 The Authors. Zeitschrift für anorganische und allgemeine Chemie published by Wiley-VCH GmbH

PY - 2022/5/25

Y1 - 2022/5/25

N2 - Single crystal X-ray diffraction shows the hydrogen bond within the [F−H−F]− anion of Sr[HF2]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 [HF2]− anion adopts crystallographic C2-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[HF2]2 to SrF2 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.

AB - Single crystal X-ray diffraction shows the hydrogen bond within the [F−H−F]− anion of Sr[HF2]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 [HF2]− anion adopts crystallographic C2-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[HF2]2 to SrF2 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.

UR - https://www.scopus.com/pages/publications/85122455550

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DO - 10.1002/zaac.202100374

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VL - 648

JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

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