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Type: Artigo de periódico
Title: NMR and theoretical investigation of the keto-enol tautomerism in cyclohexane-1,3-diones
Author: Junior, VL
Constantino, MG
da Silva, GVJ
Neto, AC
Tormena, CF
Abstract: The keto-enol tautomerization for 4,4-dimethyl-cyclohexane-1,3-dione (1) and for 4-methyl-cyclohexane-1,3-dione (2) was investigated. We observed that one of the possible keto-enolic forms for each compound is more stable than the other and thus was preferentially formed in the keto-enol tautomerism. This study was supported through NMR analysis, geometry optimization calculations and NBO analysis for keto-enolic forms (3 and 4) and (5a,b and 6a,b). (c) 2006 Elsevier B.V. All rights reserved.
Subject: theoretical calculations
keto-enol tautomerism
NMR spectroscopy
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.molstruc.2006.05.036
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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