R. Claramunt, C. López, S. Lott
Jul 1, 2005
Citations
0
Influential Citations
16
Citations
Journal
Helvetica Chimica Acta
Abstract
The tautomerism of the enol form of acetylacetone (=pentane-2,4-dione; 1) inside a host cavity has been studied by means of solid-state 13C-NMR spectroscopy (SSNMR) using the variable-temperature CPMAS technique. It appears that the enol form, 4-hydroxypent-3-en-2-one (1a), exists in an equilibrium with an identical tautomer (1c) trough OH ⋅⋅⋅O proton transfer. The experimental results (energy barrier and chemical shifts) were rationalized by means of MP2 and GIAO calculations.