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Digitale Medien

Theoretical conformational analysis of a simple sulphilimine model (1975)

Mezey, Paul ; Kucsman, Arpad ; Theodorakopoulos, Giannoula ; [weitere]

Springer

Theoretical chemistry accounts 38 (1975), S. 115-119

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Details

ISSN: 1432-2234

Schlagwort(e): Sulphilimines

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00581468

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