TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Heydenreich, Matthias
A1  - Shainyan, Bagrat A.
T1  - At the experimental limit of the NMR conformational analysis
T2  - Organic letters
N2  - The low temperature (95 K) NMR study of 1-Ph-1-t-Bu-silacyclohexane (1) showed the conformational equilibrium to be extremely one-sided toward thePh(ax),t-Bueq conformer. The barrier to interconversion has been measured (4.2-4.6 kcal/mol) and the conformational equilibrium [Delta nu = 1990.64 ppm (Si-29), 618.9 ppm (C-13), 1-Ph-ax:1-Pheq = (95.6-96.6%):(3.4-4.4%), K = 25 +/- 3, Delta G degrees = -RT ln K = 0.58-0.63 kcal/mol] analyzed. The assignment and quantification of the NMR signals is supported by MP2 and DFT calculations.
Y1  - 2020
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/62831
SN  - 1523-7060
SN  - 1523-7052
VL  - 23
IS  - 2
SP  - 405
EP  - 409
PB  - American Chemical Society
CY  - Washington
ER  -