TY  - JOUR
A1  - Shainyan, Bagrat  A.
A1  - Kleinpeter, Erich
A1  - Suslova, E. N.
T1  - Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane
T2  - Russian journal of general chemistry
N2  - The DFT and MP2 theoretical conformational analysis of the recently synthesized (1,1-phenyl-1,1-silacyclohex-1-yl)disiloxane has revealed the energetic preference of the Ph-ax,Ph-ax conformer. The Ph-ax,Ph-ax: Ph-ax,Ph-eq: Ph-eq,Ph-eq conformers ratio has been estimated as of 46.6: 33.1: 20.3 from the M062X/6-311G(d,p) free energy simulation, suggesting the possibility of detecting individual conformers experimentally, e.g., by low-temperature H-1 and C-13 NMR spectroscopy. However, only the presence of several conformers has been detected by means of H-1 NMR spectroscopy at 113 K; determination of the (Hz) and G(#) (kcal/mol) parameters for the 6-membered ring interconversion has been impossible due to the signals broadening at low temperature, signal temperature shifts, and extremely low barrier of ring inversion at T-c < 113 K.
KW  - siloxanes
KW  - silacyclohexanes
KW  - conformational analysis
KW  - DFT and MP2 simulation
KW  - low-temperature NMR spectroscopy
Y1  - 2019
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/49787
SN  - 1070-3632
SN  - 1608-3350
VL  - 89
IS  - 4
SP  - 713
EP  - 716
PB  - Pleiades Publ.
CY  - New York
ER  -