At the experimental limit of the NMR conformational analysis
- 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.
| Author details: | Erich KleinpeterORCiDGND, Matthias HeydenreichORCiDGND, Bagrat A. ShainyanORCiD |
|---|---|
| DOI: | https://doi.org/10.1021/acs.orglett.0c03878 |
| ISSN: | 1523-7060 |
| ISSN: | 1523-7052 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/33378211 |
| Title of parent work (English): | Organic letters |
| Subtitle (English): | Si-29 and C-13 NMR study of the conformational equilibrium of 1-phenyl-1-tert-butylsilacyclohexane |
| Publisher: | American Chemical Society |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Date of first publication: | 2021/12/30 |
| Publication year: | 2021 |
| Release date: | 2024/03/01 |
| Volume: | 23 |
| Issue: | 2 |
| Number of pages: | 5 |
| First page: | 405 |
| Last Page: | 409 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Peer review: | Referiert |
