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NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE

dc.creatorALDERETE,JOEL B.
dc.creatorBELMAR,JULIO
dc.creatorPARRA,MARIA
dc.creatorZUÑIGA,CELIA
dc.date2000-03-01
dc.date.accessioned2019-09-10T12:39:24Z
dc.date.available2019-09-10T12:39:24Z
dc.identifierhttps://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000100012
dc.identifier.urihttps://revistaschilenas.uchile.cl/handle/2250/105183
dc.descriptionThe prototropic tautomerism of 3-methyl-5-pyrazolone was studied byusing Density Functional Theory along with 1H, 13Cand 15N-NMR. The results show that for the isolated moleculeand low polarity solvent the 5PYR-1 tautomer, a keto form, is the predominant species. In DMSO solution the predominant tautomeric form is 5PYR3, a hydroxytautomeric species. For almost every atom an excellent agreement was foundbetween the experimental and calculated NMR spectra using GIAO method at DFT/B3LYP/6-311+G (2p,d) level
dc.formattext/html
dc.languageen
dc.publisherSociedad Chilena de Química
dc.relation10.4067/S0366-16442000000100012
dc.rightsinfo:eu-repo/semantics/openAccess
dc.sourceBoletín de la Sociedad Chilena de Química v.45 n.1 2000
dc.subjectNMR
dc.subjecttautomerism
dc.subjectpyrazolones
dc.subjectDFT
dc.subjectGIAOcalculations
dc.titleNMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE


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