Опубликована статья: Kleinpeter E., Heydenreich M., Shainyan B.A. At the experimental limit of the NMR Conformational analysis: 29Si and 13C NMR study of the conformational equilibrium of 1phenyl-1-tert-butylsilacyclohexane // Organic Letters. – 2021. – V. 23. – Iss. 2. – P. 405-409. IF 6,005. Q1 15.01.2021. DOI: 10.1021/acs.orglett.0c03878

Abstract: 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 thePhax,t-Bueq conformer. The barrier to interconversion has been measured (4.2–4.6 kcal/mol) and the conformational equilibrium [Δν = 1990.64 ppm (29Si), 618.9 ppm (13C), 1-Phax:1-Pheq = (95.6–96.6%):(3.4–4.4%), K = 25 ± 3, ΔG° = −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.


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