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Solid‐State NMR Study of the Tautomerism of Acetylacetone Included in a Host Matrix |
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| Authors: | Rosa&#x;M Claramunt Concepcin Lpez Susanne Lott M&#x;Dolores Santa&#x;María Ibon Alkorta Jos Elguero |
| 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 O H ⋅⋅⋅O proton transfer. The experimental results (energy barrier and chemical shifts) were rationalized by means of MP2 and GIAO calculations. |
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