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Configurational and Conformational Analysis of Silyl Ketene Thioacetals by NMR Spectroscopy and Computational Studies

✍ Scribed by Rita Annunziata; Valentina Molteni; Laura Raimondi

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 575 KB
Volume: 34
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199611)34:11<858::aid-omr973>3.0.co;2-1

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✦ Synopsis

The configuration and conformation of silyl ketene thioacetals derived from 2-pyridyl thioesters were studied by combined NMR and computational analysis. The results revealed that the (E)-silyl ketene thioacetal is always the thermodynamically favoured diastereoisomer; the equilibrium ratio is reversed [ E/Z > 2 :98] for steric reasons when two 0-silyl substituents are present on the C=C double bond. The preferred conformational minima for the E and Z isomers are proposed on the basis of Monte Carlo conformational searches performed on selected model compounds; the computational results are in excellent agreement with the NMR data.

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