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EnglishThe E/Z conformer ratios of five 2-naphtylalkylsulfoxides were determined by means of dynamic NMR spectroscopy at very low temperatures and this information was used to predict, by means of DFT calculations, the ECD spectra of the R and S enantiomers. The latter were separated by enantioselective HPLC technique and the comparison of theoretical and experimental ECD spectra allowed the absolute configurations to be determined. In the case of 2-naphtyltert-butylsulfoxide (1), the assignment was independently confirmed by anomalous dispersion using single crystal X-ray crystallography .
| Titolo: | Conformation and Absolute Configuration of 2-Naphthylalkylsulfoxides by Combined Use of Dynamic NMR, ECD Spectroscopy, DFT Computations and X-Ray Diffraction |
| Autore/i: | D. Casarini; LUNAZZI, LODOVICO; MANCINELLI, MICHELE; MAZZANTI, ANDREA; P. Scafato |
| Autore/i Unibo: | |
| Anno: | 2009 |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/chir.20587 |
| Abstract: | The E/Z conformer ratios of five 2-naphtylalkylsulfoxides were determined by means of dynamic NMR spectroscopy at very low temperatures and this information was used to predict, by means of DFT calculations, the ECD spectra of the R and S enantiomers. The latter were separated by enantioselective HPLC technique and the comparison of theoretical and experimental ECD spectra allowed the absolute configurations to be determined. In the case of 2-naphtyltert-butylsulfoxide (1), the assignment was independently confirmed by anomalous dispersion using single crystal X-ray crystallography . |
| Data prodotto definitivo in UGOV: | 2010-01-31 18:04:30 |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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http://hdl.handle.net/11585/82943
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