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Structure and conformational properties of 1,3,3-Trimethyl-1,3-Azasilinane gas electron diffraction, dynamic NMR, and theoretical study

  • Structure and the conformational properties of 1,3,3-trimethyl-1,3-azasilinane have been studied. According to gas electron diffraction (GED), the molecule exists in a slightly distorted chair conformation with the N-Me group in equatorial position. High-level quantum chemical calculations excellently, reproduce the experimental geometry. Employing variable temperature H-1 and C-13 NMR spectroscopy down to 103 K, the conformational equilibrium could be frozen and the barrier to ring inversion determined.

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Author:Bagrat A. Shainyan, Svetlana V. Kirpichenko, Sergei A. Shlykov, Erich Keinpeter
ISSN:1089-5639 (print)
Parent Title (English):The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
Publisher:American Chemical Society
Place of publication:Washington
Document Type:Article
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
First Page:784
Last Page:789
Funder:Russian Foundation for Basic Research and Deutsche Forschungsgemeinschaft (RFBR-DFG) [11-03-91334]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert