At the Experimental Limit of the NMR Conformational Analysis: 29Si and 13C NMR Study of the Conformational Equilibrium of 1-Phenyl-1-tert-butylsilacyclohexane

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Опубликована статья: At the Experimental Limit of the NMR Conformational Analysis: 29Si and 13C NMR Study of the Conformational Equilibrium of 1-Phenyl-1-tert-butylsilacyclohexane // Erich Kleinpeter, Matthias Heydenreich, Bagrat A. Shainyan (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.

https://pubs.acs.org/doi/abs/10.1021/acs.orglett.0c03878# 

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