Theoretical conformational analysis of a simple sulphilimine model

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

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The topomerization (bond rotation and S-pyramidal inversion) of a simple sulphilimine model, H2SNH has been studied with the aid of ab 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 bulkier R substituents.

Original languageEnglish
Pages (from-to)115-119
Number of pages5
JournalTheoretica chimica acta
Volume38
Issue number2
DOIs
Publication statusPublished - Jun 1 1975

Keywords

  • Sulphilimines

ASJC Scopus subject areas

  • Chiropractics

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