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Multinuclear magnetic resonance and molecular modeling investigations as unambiguous methods for the determination of silacycle 3D structures
Author(s) -
Mahieux Cédric,
Laguerre Michel,
Landais Yannick,
Pianet Isabelle
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1371
Subject(s) - chemistry , nuclear magnetic resonance , nuclear magnetic resonance spectroscopy , computational chemistry , stereochemistry , physics
Abstract An unexpected six‐membered silacycle was obtained using ring‐closing metathesis of diallylsilane 3 . The ring size of the compound formed was derived using a 2D 13 C– 13 C inadequate experiment. All proton and carbon‐13 resonances were assigned from classical 2D NMR experiments and the proton coupling pattern was clarified. Molecular modeling calculation was then applied using NMR data as constraints, giving the 3D structure of the synthesized compound. Copyright © 2004 John Wiley & Sons, Ltd.