Structure and Conformational Properties of 1,3,3-Trimethyl-1,3-Azasilinane: Gas Electron Diffraction, Dynamic NMR, and Theoretical Study

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 excellent...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-01, Vol.116 (1), p.784-789
Hauptverfasser: Shainyan, Bagrat A, Kirpichenko, Svetlana V, Shlykov, Sergei A, Kleinpeter, Erich
Format: Artikel
Sprache:eng
Schlagworte:
A: Molecular Structure, Quantum Chemistry, General Theory
Chairs
Distortion
Dynamic mechanical properties
Dynamic structural analysis
Electron diffraction
Frozen
Mathematical analysis
NMR spectroscopy
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Zusammenfassung: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 1H and 13C NMR spectroscopy down to 103 K, the conformational equilibrium could be frozen and the barrier to ring inversion determined.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp2110852