Keto-Enol Tautomerism of Mono-Substituted Phenylpyruvic Acids as Studied by NMR and PM3 Calculation

Autor:	Ho-Hi Lee, Akio Kuwae, Kazuhiko Hanai, Takatomo Takai, Hitoshi Senda
Rok vydání:	1998
Předmět:	Phenylpyruvic acid Keto–enol tautomerism Carbon-13 NMR Tautomer Atomic and Molecular Physics and Optics Spectral line Analytical Chemistry NMR spectra database chemistry.chemical_compound chemistry Computational chemistry Spectral data Spectroscopy Equilibrium constant
Zdroj:	Spectroscopy Letters. 31:379-395
ISSN:	1532-2289 0038-7010
Popis:	Keto-enol tautomerism of mono-substituted phenylpyruvic acids has been studied by the 1H and 13C NMR spectra. The equilibrium constants and the kinetic parameters for the tautomerism were obtained from the spectral data. The equilibrium constants are strongly dependent on the position of the substitution; the values for the o-substituted PPAs are several times greater than those of the m- or p-substituted derivatives. The PM3 calculations have been carried out to obtain the information on the preferred conformations of the tautomers and on the mechanism for the tautomerism. The results suggest the involvement of a solvent molecule in the equilibrium process.
Databáze:	OpenAIRE
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