Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 554, Issue 2-3, Pages 225-231Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(00)00674-8
Keywords
dehydroacetic acid; NMR; deuterium isotope effect; keto-enol tautomerism; molecular modeling
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A study of the tautomerism of dehydroacetic acid using H-1, C-13 (solution and CP/MAS), gated H-1-decoupling techniques, deuterium-induced isotope effects on C-13 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. (C) 2000 Elsevier Science B.V. All rights reserved.
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