| dc.creator | ALDERETE,JOEL B. | |
| dc.creator | BELMAR,JULIO | |
| dc.creator | PARRA,MARIA | |
| dc.creator | ZUÑIGA,CELIA | |
| dc.date | 2000-03-01 | |
| dc.date.accessioned | 2020-02-17T15:25:42Z | |
| dc.date.available | 2020-02-17T15:25:42Z | |
| dc.identifier | https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0366-16442000000100012 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/126273 | |
| dc.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 | |
| dc.format | text/html | |
| dc.language | en | |
| dc.publisher | Sociedad Chilena de Química | |
| dc.relation | 10.4067/S0366-16442000000100012 | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.source | Boletín de la Sociedad Chilena de Química v.45 n.1 2000 | |
| dc.subject | NMR | |
| dc.subject | tautomerism | |
| dc.subject | pyrazolones | |
| dc.subject | DFT | |
| dc.subject | GIAOcalculations | |
| dc.title | NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE | |
