A theoretical and NMR study of the tautomerism of dehydroacetic acid

  • Chalaça M
  • Figueroa-Villar J
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Abstract

A study of the tautomerism of dehydroacetic acid using1H,13C (solution and CP/MAS), gated1H-decoupling techniques, deuterium-induced isotope effects on13C chemical shifts, FUCOUP and molecular modeling with AM1, has showed that this compound exists as the 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one in solution and in the solid state. © 2000 Elsevier Science B.V.

Author-supplied keywords

  • Dehydroacetic acid
  • Deuterium isotope effect
  • Keto-enol tautomerism
  • Molecular modeling
  • NMR

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Authors

  • M. Z. Chalaça

  • J. D. Figueroa-Villar

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