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The Protonation of HSO 3 F: Preparation and Characterization of Fluorodihydroxyoxosulfonium Hexafluoroantimonate [H 2 SO 3 F] + [SbF 6 ] −
Author(s) -
Seelbinder Raphael,
Goetz Nadine R.,
Weber Johannes,
Minkwitz Rolf,
Kornath Andreas J.
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200900764
Subject(s) - protonation , monoclinic crystal system , crystallography , chemistry , crystal structure , infrared spectroscopy , raman spectroscopy , crystal (programming language) , hydrogen bond , hydrogen , hydrate , molecule , ion , physics , organic chemistry , programming language , computer science , optics
Sulfurtrioxide reacts with the superacidic solutions XF/SbF 5 (X=H, D) to form the corresponding salts [X 2 SO 3 F] + [SbF 6 ] − , which are the protonated forms of fluorosulfuric acid. The salts have been characterized by vibrational spectroscopy and a single‐crystal structure analysis. [H 2 SO 3 F] + [SbF 6 ] − crystallizes in the monoclinic space group P 2 1 / n (no. 14) with four formula units in the unit cell. The crystal structure possesses a distorted tetrahedral O 3 SF skeleton of the cations, which are linked with two strong hydrogen bridges to [SbF 6 ] − anions and forms a one‐dimensional chain. The crystal structure and the vibrational spectra are compared to the quantum‐chemical‐calculated free [H 2 SO 3 F] + cation. Additionally, an [H 2 SO 3 F(HF) 2 ] + unit was calculated at the RHF/6‐311 ++ G(d,p) level to simulate H⋅⋅⋅F hydrogen bridges found in the solid state.