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dc.creatorGester, Rodrigo M.-
dc.creatorGeorg, Herbert C.-
dc.creatorFonseca, Tertius L.-
dc.creatorProvasi, Patricio Federico-
dc.creatorCanuto, Sylvio-
dc.date2017-05-26T21:50:56Z-
dc.date2017-05-26T21:50:56Z-
dc.date2012-05-
dc.date2017-05-17T13:46:30Z-
dc.date.accessioned2019-04-29T15:55:08Z-
dc.date.available2019-04-29T15:55:08Z-
dc.identifierGester, Rodrigo M.; Georg, Herbert C.; Fonseca, Tertius L.; Provasi, Patricio Federico; Canuto, Sylvio; A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water; Springer; Theoretical Chemistry Accounts; 131; 5-2012; 1220-1228-
dc.identifier1432-881X-
dc.identifierhttp://hdl.handle.net/11336/17031-
dc.identifier1432-2234-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/305310-
dc.descriptionElectronic polarization induced by the interaction of a reference molecule with a liquid environment is expected to affect the magnetic shielding constants.Understanding this effect using realistic theoretical models is important for proper use of nuclear magnetic resonance in molecular characterization. In this work, we consider the pyridine molecule in water as a model system to briefly investigate this aspect. Thus, Monte Carlo simulations and quantum mechanics calculations based on the B3LYP/6-311++G(d,p) are used to analyze different aspects of the solvent effects on the 15N magnetic shielding constant of pyridine in water. This includes in special the geometry relaxation and the electronic polarization of the solute by the solvent. The polarization effect is found to be very important, but, as expected for pyridine, the geometry relaxation contribution is essentially negligible. Using an average electrostatic model of the solvent, the magnetic shielding constant is calculated as -58.7 ppm, in good agreement with the experimental value of -56.3 ppm. The explicit inclusion of hydrogen-bonded water molecules embedded in the electrostatic field of the remaining solvent molecules gives the value of -61.8 ppm.-
dc.descriptionFil: Gester, Rodrigo M.. Universidade de Sao Paulo; Brasil-
dc.descriptionFil: Georg, Herbert C.. Universidade Federal de Goias; Brasil-
dc.descriptionFil: Fonseca, Tertius L.. Universidade Federal de Goias; Brasil-
dc.descriptionFil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Botanica del Nordeste. Universidad Nacional del Nordeste. Facultad de Ciencias Agrarias. Instituto de Botanica del Nordeste; Argentina-
dc.descriptionFil: Canuto, Sylvio. Universidade de Sao Paulo; Brasil-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherSpringer-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00214-012-1220-0-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00214-012-1220-0-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectNMR-
dc.subjectChemical shielding-
dc.subjectSolvent effects-
dc.subjectQM/MM-
dc.subjectElectronic polarization effects-
dc.subjectFísica Atómica, Molecular y Química-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleA simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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