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Tautomerism of hydroxychromenopyrazoles

AuthorsHernández-Folgado, Laura ; Cumella Montánchez, José María ; Morales, Paula ; Alkorta, Ibon ; Elguero, José ; Jagerovic, Nadine
Issue Date2012
CitationJournal of Molecular Structure 1015: 162- 165 (2012)
AbstractAnnular tautomerism (OH⋯N and/or NH⋯O) of hydroxychromenopyrazoles was studied by NMR-spectroscopy and B3LYP/6-311++G(d,p) theoretical calculations. The experimental chemical shifts of 4,4-dimethyl-7-pentyl-2,4-dihydrochromeno[4,3-c]pyrazol-9-ol have been compared with absolute shieldings calculations performed using the GIAO approximation. This study shows that the title compound exists mainly as an OH⋯N tautomer in solution. © 2012 Elsevier B.V. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.molstruc.2011.07.031
Identifiersdoi: 10.1016/j.molstruc.2011.07.031
issn: 0022-2860
Appears in Collections:(IQM) Artículos
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