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dc.date.accessioned 2023-04-12T16:44:47Z
dc.date.available 2023-04-12T16:44:47Z
dc.date.issued 2010-10
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/151372
dc.description.abstract Solvent effects on tautomeric equilibria in several b-ketonitriles has been investigated using nuclear magnetic resonance (NMR) spectroscopy and theoretical methods. The experimental chemical shifts were compared with theoretical values obtained by using gauge-including atomic orbital (GIAO) calculations, implemented at Density Functional Theory (DFT) level with hybrid functionals, B3LYP calculations. The solvent effect on the calculated structures has been taken into account through the polarized continuum model (PCM) for chloroform, acetone and dimethyl sulfoxide (DMSO). Also, some structural parameters were calculated in gas phase and in three different solvents. en
dc.format.extent 985-994 es
dc.language es es
dc.subject β-ketonitriles es
dc.subject NMR spectroscopy es
dc.subject PCM es
dc.subject solvent effect es
dc.subject tautomeric equilibrium es
dc.title Solvent effects on tautomerics equilibria in β-ketonitriles: NMR and theoretical studies en
dc.type Articulo es
sedici.identifier.other https://doi.org/10.1002/poc.1764 es
sedici.identifier.issn 0894-3230 es
sedici.creator.person Ruiz, Danila Luján es
sedici.creator.person Albesa, Alberto Gustavo es
sedici.creator.person Ponzinibbio, Agustín es
sedici.creator.person Allegretti, Patricia Ercilia es
sedici.creator.person Schiavoni, María de las Mercedes es
sedici.subject.materias Ciencias Exactas es
sedici.subject.materias Química es
sedici.description.fulltext true es
mods.originInfo.place Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas es
mods.originInfo.place Laboratorio de Estudio de Compuestos Orgánicos es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution 4.0 International (CC BY 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Journal of Physical Organic Chemistry es
sedici.relation.journalVolumeAndIssue vol. 23, no. 10 es


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Creative Commons Attribution 4.0 International (CC BY 4.0) Excepto donde se diga explícitamente, este item se publica bajo la siguiente licencia Creative Commons Attribution 4.0 International (CC BY 4.0)