Refine
Year of publication
Document Type
- Article (291)
- Monograph/Edited Volume (3)
- Other (3)
- Conference Proceeding (1)
- Postprint (1)
- Review (1)
Is part of the Bibliography
- yes (300)
Keywords
- Conformational analysis (13)
- conformational analysis (9)
- NICS (8)
- NMR spectroscopy (8)
- Theoretical calculations (8)
- Through-space NMR shieldings (TSNMRS) (8)
- Anisotropy effect (7)
- Ring current effect (7)
- Aromaticity (6)
- NMR (6)
Institute
- Institut für Chemie (300) (remove)
1-Methylthio-1-phenyl-1-silacyclohexane 1, the first silacyclohexane with the sulfur atom at silicon, was synthesized and its molecular structure and conformational preferences studied by gas-phase electron diffraction (GED) and low temperature C-13 and Si-29 NMR spectroscopy (LT NMR). Quantum-chemical calculations were carried out both for the isolated species and solvate complexes in gas and in polar medium. The predominance of the 1-MeSaxPheq conformer in gas phase (1-Ph-eq :1-Ph-ax = 55:45, Delta G degrees = 0.13 kcal/mol) determined from GED is consistent with that measured in the freon solution by LT NMR (1-Ph-eq:1-Ph-ax = 65:35, Delta G degrees = 0.12 kcal/mol), the experimentally measured ratios being close to that estimated by quantum chemical calculations at both the DFT and MP2 levels of theory. (C) 2019 Elsevier Ltd. All rights reserved.