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All Journal INDONESIAN JOURNAL OF PHARMACY
Enade Perdana Istyastono
Laboratory of Chemistry, Faculty of Pharmacy, University of Sanata Dharma, Yogyakarta
Medicine & Pharmacology

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The Keto-Enol Tautomerism of Curcumin and Some 4-substituted Curcumin Derivatives : A Theoretical Study Based on Computational Chemistry Approach Enade Perdana Istyastono; Supardjan A. Margono; Harno Dwi Pranowo
Indonesian Journal of Pharmacy Vol 14 No 3, 2003
Publisher : Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (277.263 KB) | DOI: 10.14499/indonesianjpharm0iss0pp107-113

Abstract

Heat formation (DHf) for the enol and diketo tautomers of curcumin and some 4-substituted curcumin derivatives has been studied using semiempirical AM1 quantum-chemical calculations. The calculations on curcumin, 4-methylcurcumin, 4-ethylcurcumin, 4-npropylcurcumin, 4-isopropyl-curcumin, 4-n-butylcurcumin, and 4-benzylcurcumin showed that the more steric hindrance resulted from the subtituents, the more stable they were in the form of diketo tautomers than enol tautomers. Whereas, calculations on 4-phenylcurcumin, 4-(o-methoxyphenyl)-curcumin, and 4-(p-methoxyphenyl) curcumin showed that though steric hindrance influenced the keto-enol tautomerism, they were found more stable in the form of enol tautomers. This phenomenon was estimated to be related with conjugation effect of the aromatic groups with the enol moiety of the main bone structure.Keywords : 4-Substituted curcumin, the keto-enol tautomerism, AM1, semiempirical calculations.
Co-Authors Harno Dwi Pranowo Supardjan A. Margono