title: Multinuclear magnetic resonance and molecular modeling investigations as unambiguous methods for the determination of silacycle 3D structures.
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 13C-13C 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.
authors.affiliation: Laboratoire de Chimie Organique et Organométallique, UMR CNRS 5802, Talence, France.
authors.forename: Cédric
authors.initials: C
authors.lastname: Mahieux
authors.forename: Michel
authors.initials: M
authors.lastname: Laguerre
authors.forename: Yannick
authors.initials: Y
authors.lastname: Landais
authors.forename: Isabelle
authors.initials: I
authors.lastname: Pianet
mesh_terms: D000465:Algorithms; D000498:Allyl Compounds / Q000032:analysis / Q000737:chemistry; D003198:Computer Simulation; D003461:Crystallography / Q000379:methods*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009943:Organophosphorus Compounds / Q000032:analysis* / Q000737:chemistry*; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D012821:Silanes / Q000032:analysis* / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D000498:Allyl Compounds; D009943:Organophosphorus Compounds; D012821:Silanes; C023604:phenylphosphonic acid