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Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids

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dc.contributor.author Skylaris, C-K en
dc.contributor.author Igglessi-Markopoulou, O en
dc.contributor.author Detsi, A en
dc.contributor.author Markopoulos, J en
dc.date.accessioned 2014-03-01T01:18:49Z
dc.date.available 2014-03-01T01:18:49Z
dc.date.issued 2003 en
dc.identifier.issn 0301-0104 en
dc.identifier.uri http://hdl.handle.net/123456789/15217
dc.subject Chemical Shift en
dc.subject Density Functional en
dc.subject Gibbs Free Energy en
dc.subject Nmr Spectroscopy en
dc.subject Nuclear Magnetic Resonance en
dc.subject Thermal Effects en
dc.subject.classification Chemistry, Physical en
dc.subject.classification Physics, Atomic, Molecular & Chemical en
dc.subject.other 3 acetyltetramic acid en
dc.subject.other 3 acetyltetronic acid en
dc.subject.other tetramic acid derivative en
dc.subject.other tetronic acid derivative en
dc.subject.other unclassified drug en
dc.subject.other ab initio calculation en
dc.subject.other article en
dc.subject.other carbon nuclear magnetic resonance en
dc.subject.other chemical structure en
dc.subject.other density en
dc.subject.other energy en
dc.subject.other mathematical analysis en
dc.subject.other nuclear magnetic resonance spectroscopy en
dc.subject.other proton nuclear magnetic resonance en
dc.subject.other quantitative analysis en
dc.subject.other structure analysis en
dc.subject.other temperature sensitivity en
dc.title Density functional and ab initio study of the tautomeric forms of 3-acetyl tetronic and 3-acetyl tetramic acids en
heal.type journalArticle en
heal.identifier.primary 10.1016/S0301-0104(03)00359-8 en
heal.identifier.secondary http://dx.doi.org/10.1016/S0301-0104(03)00359-8 en
heal.language English en
heal.publicationDate 2003 en
heal.abstract We propose all the accessible paths of interconversion between the tautomers of 3-acetyl tetronic and 3-acetyl tetramic acids by performing calculations with the density functional B3LYP method and the ab initio MP2 method. Our findings clarify at the atomic level the mechanisms of the eqUilibria between these tautomers, a topic so far only partially understood on the basis of studies by nuclear magnetic resonance (NMR) spectroscopy. We show that thermal effects via relative Gibbs free energies DeltaG must be taken into account in order to reach good quantitative agreement with the available experimental information on the ratios of the most stable tautomers. The calculated H-1 and C-13 chemical shifts are in agreement with the experimental values from NMR spectroscopy. (C) 2003 Elsevier B.V. All rights reserved. en
heal.publisher ELSEVIER SCIENCE BV en
heal.journalName Chemical Physics en
dc.identifier.doi 10.1016/S0301-0104(03)00359-8 en
dc.identifier.isi ISI:000185239400004 en
dc.identifier.volume 293 en
dc.identifier.issue 3 en
dc.identifier.spage 355 en
dc.identifier.epage 363 en


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