Conformational Analysis of (1,1′-Phenyl-1,1′-silacyclohex-1-yl)disiloxane
- 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.
Author details: | Bagrat A. ShainyanORCiD, Erich KleinpeterORCiDGND, E. N. Suslova |
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DOI: | https://doi.org/10.1134/S1070363219040121 |
ISSN: | 1070-3632 |
ISSN: | 1608-3350 |
Title of parent work (English): | Russian journal of general chemistry |
Subtitle (English): | DFT and Low-Temperature 13C NMR Spectroscopy Study |
Publisher: | Pleiades Publ. |
Place of publishing: | New York |
Publication type: | Article |
Language: | English |
Date of first publication: | 2019/05/27 |
Publication year: | 2019 |
Release date: | 2021/03/08 |
Tag: | DFT and MP2 simulation; conformational analysis; low-temperature NMR spectroscopy; silacyclohexanes; siloxanes |
Volume: | 89 |
Issue: | 4 |
Number of pages: | 4 |
First page: | 713 |
Last Page: | 716 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Peer review: | Referiert |