The conformations of a representative group of vicinal triketones have been studied by O-17 NMR spectroscopy and, for some of them, DFT calculations have been performed in order to rationalize the results and gain an insight into their geometry; O-17 NMR chemical shifts have also been computed by the GIAO method. A dependence of chemical shifts on intercarbonyl dihedral angles, like that observed for alpha -dicarbonyl systems, has been observed. A constraint to changing conformation, which overrides steric destabilization, has also been observed.
Conformations of vicinal-triketones. A theoretical and O-17 NMR approach
CERIONI, GIOVANNI;MOCCI, FRANCESCA;
2001-01-01
Abstract
The conformations of a representative group of vicinal triketones have been studied by O-17 NMR spectroscopy and, for some of them, DFT calculations have been performed in order to rationalize the results and gain an insight into their geometry; O-17 NMR chemical shifts have also been computed by the GIAO method. A dependence of chemical shifts on intercarbonyl dihedral angles, like that observed for alpha -dicarbonyl systems, has been observed. A constraint to changing conformation, which overrides steric destabilization, has also been observed.
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