Original Research

Structural Chemistry

, Volume 24, Issue 3, pp 827-835

First online:

Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide

  • Derek A. WannAffiliated withSchool of Chemistry, University of Edinburgh Email author 
  • , Andrzej BilAffiliated withFaculty of Chemistry, University of Wrocław
  • , Paul D. LaneAffiliated withSchool of Chemistry, University of Edinburgh
  • , Heather E. RobertsonAffiliated withSchool of Chemistry, University of Edinburgh
  • , David W. H. RankinAffiliated withSchool of Chemistry, University of Edinburgh
  • , Eric BlockAffiliated withDepartment of Chemistry, University at Albany, State University of New York

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The gas electron diffraction structure of 1,3-dithietane 1,1,3,3-tetraoxide has been determined using the SARACEN method to restrain parameters that otherwise could not be refined. Quantum chemical calculations for this species showed that the potential-energy surface was extremely flat, and this was also observed from the diffraction experiments. The difference in goodness of fit for the diffraction experiment between a planar ring and one puckered by up to 9° was very small. Calculations were also performed for a variety of similar species with different numbers of oxygen atoms attached to the sulphur atoms. Topological analysis of the electron density, and electron localisation function studies of the relevant molecules, have given deeper insight into the nature of their bonding, and suggested how spatial localisation of electron pairs may influence the molecular structure.


Gas electron diffraction Dithietanes Quantum chemical calculations SARACEN AIM theory Electron localisation function