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

The 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 tau...

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Autores principales: ALDERETE,JOEL B., BELMAR,JULIO, PARRA,MARIA, ZUÑIGA,CELIA
Lenguaje:English
Publicado: Sociedad Chilena de Química 2000
Materias:
NMR
DFT
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000100012
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spelling oai:scielo:S0366-164420000001000122000-09-25NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONEALDERETE,JOEL B.BELMAR,JULIOPARRA,MARIAZUÑIGA,CELIA NMR tautomerism pyrazolones DFT GIAOcalculations The 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) levelinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaBoletín de la Sociedad Chilena de Química v.45 n.1 20002000-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000100012en10.4067/S0366-16442000000100012
institution Scielo Chile
collection Scielo Chile
language English
topic NMR
tautomerism
pyrazolones
DFT
GIAOcalculations
spellingShingle NMR
tautomerism
pyrazolones
DFT
GIAOcalculations
ALDERETE,JOEL B.
BELMAR,JULIO
PARRA,MARIA
ZUÑIGA,CELIA
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
description The 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
author ALDERETE,JOEL B.
BELMAR,JULIO
PARRA,MARIA
ZUÑIGA,CELIA
author_facet ALDERETE,JOEL B.
BELMAR,JULIO
PARRA,MARIA
ZUÑIGA,CELIA
author_sort ALDERETE,JOEL B.
title NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
title_short NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
title_full NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
title_fullStr NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
title_full_unstemmed NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
title_sort nmr and dft study on the prototropic tautomerism of 3-methyl-5-pyrazolone
publisher Sociedad Chilena de Química
publishDate 2000
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000100012
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AT parramaria nmranddftstudyontheprototropictautomerismof3methyl5pyrazolone
AT zunigacelia nmranddftstudyontheprototropictautomerismof3methyl5pyrazolone
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