TY - JOUR
T1 - 1-Dimethylamino-1-silacyclohexane
T2 - Synthesis, molecular structure and conformational behavior by gas-phase electron diffraction, Raman spectroscopy and detailed quantum chemical calculations
AU - Kuzmina, Liubov E.
AU - Arnason, Ingvar
AU - Wallevik, Sunna
AU - Giricheva, Nina I.
AU - Girichev, Georgiy V.
AU - Shlykov, Sergey A.
N1 - Publisher Copyright: © 2018 Elsevier B.V.
PY - 2019/1/15
Y1 - 2019/1/15
N2 - 1-(N,N-dimethylamino)-1-silacyclohexane 1 was synthesized. Contributions of the conformers of 1, Eq-trans: Eq-gauche: Ax-trans, were found to be 55(15):15(15):30(15) mol.% in gas phase at 288 K from gas electron diffraction. The enthalpy ΔH = 0.29(15) kcal/mol for Ax-to-Eq transition was measured by temperature dependent Raman spectroscopy of liquid 1 and its solutions. Geometry, conformational properties and intramolecular conversion were explored by theoretical calculations. The nitrogen bond configurations for 1 was found to be close to planar, with a sum of the bond angles of ca. 350-355° that is quite different from those analogs in which the N atom is connected to a carbon atom rather than to a silicon atom.
AB - 1-(N,N-dimethylamino)-1-silacyclohexane 1 was synthesized. Contributions of the conformers of 1, Eq-trans: Eq-gauche: Ax-trans, were found to be 55(15):15(15):30(15) mol.% in gas phase at 288 K from gas electron diffraction. The enthalpy ΔH = 0.29(15) kcal/mol for Ax-to-Eq transition was measured by temperature dependent Raman spectroscopy of liquid 1 and its solutions. Geometry, conformational properties and intramolecular conversion were explored by theoretical calculations. The nitrogen bond configurations for 1 was found to be close to planar, with a sum of the bond angles of ca. 350-355° that is quite different from those analogs in which the N atom is connected to a carbon atom rather than to a silicon atom.
KW - 1-Dimethylamino-1-silacyclohexane
KW - Gas electron diffraction
KW - Potential energy surface
KW - Quantum chemical calculations
KW - Raman spectroscopy
KW - Synthesis
UR - https://www.scopus.com/pages/publications/85053025186
U2 - 10.1016/j.molstruc.2018.08.076
DO - 10.1016/j.molstruc.2018.08.076
M3 - Article
SN - 0022-2860
VL - 1176
SP - 275
EP - 282
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
ER -