Very strong hydrogen bonds in a bent chain structure of fluorohydrogenate anions in liquid Cs (FH)2.3 F

Shinji Kohara, Masaki Takata, Kazuhiko Matsumoto, Rika Hagiwara, Kentaro Suzuya, Hidetoshi Morita, Joan E. Siewenie, Chris J. Benmore

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The structure of liquid Cs (FH)2.3 F was revealed using a combination of high-energy x-ray and neutron diffraction measurements. We found that the strongest intermolecular H-F hydrogen bonds at an average distance of 1.36 Å are accompanied by the formation of a high degree of bending of the oligomer chain in the melt, with FHF=150°. A reverse Monte Carlo simulation showed that the average number of atoms per chain is 4.4. A detailed chain analysis of the atomic configuration revealed that (FH)2 F- oligomer chains are the major entities in the liquid, and asymmetrical FH F- are formed owing to the strong H-F hydrogen bonds. The results suggest that an average of one or two HF molecules bond to each of the 11 fluorine atoms surrounding a cesium ion.

Original languageEnglish
Article number014512
JournalJournal of Chemical Physics
Volume129
Issue number1
DOIs
Publication statusPublished - 2008
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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