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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Sociedad Chilena de Química
2000
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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 |
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Scielo Chile |
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Scielo Chile |
language |
English |
topic |
NMR tautomerism pyrazolones DFT GIAOcalculations |
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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 |
work_keys_str_mv |
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_version_ |
1718438104207982592 |