Theoretica chimica acta

, Volume 38, Issue 2, pp 115–119 | Cite as

Theoretical conformational analysis of a simple sulphilimine model

  • Paul Mezey
  • Arpad Kucsman
  • Giannoula Theodorakopoulos
  • Imre G. Csizmadia


The topomerization (bond rotation andS-pyramidal inversion) of a simple sulphilimine model, H2SNH has been studied with the aid ofab initio SCF MO calculations. The highest rotation barrier occurs when the H2SN moiety is planar, < HSN = 120 °. The maxima of the inversion crossections occur at the planar conformation for all rotation angles α as expected, however, the minima belong to different values when α is varied. The minimum energy path between the two lowest minima of the conformational energy surface consists of a pure inversion section and a section which is mostly rotation. The optimum values of the < HSN bond angles are significantly smaller than the corresponding < RSN bond angles of sulphilimines of bulkierR substituents.

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Paul Mezey
    • 1
  • Arpad Kucsman
    • 1
  • Giannoula Theodorakopoulos
    • 2
  • Imre G. Csizmadia
    • 2
  1. 1.Department of Organic ChemistryUniversity of BudapestHungery
  2. 2.Department of ChemistryUniversity of TorontoCanada

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