Abstract
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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Mezey, P., Kucsman, A., Theodorakopoulos, G. et al. Theoretical conformational analysis of a simple sulphilimine model. Theoret. Chim. Acta 38, 115–119 (1975). https://doi.org/10.1007/BF00581468
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DOI: https://doi.org/10.1007/BF00581468