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Related Experiment Videos

Structure of the SO(2)F(-) anion, a problem case.

E Lork1, R Mews, D Viets

  • 1Department of Chemistry, University of Bremen, Leobener Strasse NW2, P.O. Box 330440, D-28334 Bremen, Germany.

Inorganic Chemistry
|April 13, 2001
PubMed
Summary

This study clarifies the crystal structure of the sulfuryl fluoridion (SO(2)F(-)) by investigating various salts at low temperatures. Results show that theoretical predictions align with experimental data when accounting for structural disorder.

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Area of Science:

  • Inorganic Chemistry
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Previous room-temperature crystal structures of SO(2)F(-) salts showed geometries inconsistent with theoretical calculations.
  • This discrepancy highlighted a need for more accurate structural determination of the SO(2)F(-) anion.

Purpose of the Study:

  • To resolve the discrepancy between experimental and theoretical geometries of SO(2)F(-).
  • To accurately determine the crystal structure of SO(2)F(-) by studying various salts at low temperatures and accounting for disorder.

Main Methods:

  • Synthesis and low-temperature crystal structure analysis of new and known SO(2)F(-) salts, including [(CH(3))(2)N](3)SO(+) and K(+) salts.
  • Confirmation of theoretical calculations (RHF, B3LYP, CCSD(T)) using different basis sets.

Related Experiment Videos

  • Analysis of structural disorder and extrapolation to zero disorder for bond length and angle determination.

    • Main Results:

    • All studied SO(2)F(-) salts exhibited varying degrees of oxygen/fluorine and oxygen-site disorder.
    • The [(CH(3))(2)N](3)SO(+) salt at 113 K showed minimal disorder, yielding S-F and S-O bond lengths differing by 17 pm and O-S-O/F-S-O angles by 6 degrees.
    • Extrapolated geometries closely matched theoretical predictions; vibrational frequencies also showed good agreement with calculations and isoelectronic ClO(2)F.

    Conclusions:

    • The study confirms the validity of theoretical predictions for SO(2)F(-) geometry, particularly regarding the weak S-F bond (force constant 1.63 mdyn/A).
    • Structural disorder in previously reported room-temperature studies led to inaccurate geometric parameters.
    • The S-F bond is weak and strongly coupled with SO(2) deformation modes, appearing in the lowest vibrational frequencies.