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Solid-State NMR Study of the Tautomerism of Acetylacetone Included in a Host Matrix

✍ Scribed by Rosa M. Claramunt; Concepción López; Susanne Lott; M. Dolores Santa María; Ibon Alkorta; José Elguero

Publisher
John Wiley and Sons
Year
2005
Tongue
German
Weight
260 KB
Volume
88
Category
Article
ISSN
0018-019X

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✦ Synopsis

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 ^13^C‐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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