dc.creatorContreras, Ruben Horacio
dc.creatorLlorente, Tomás
dc.creatorPagola, Gabriel Ignacio
dc.creatorBustamante Pilone, Manuel Guillermo
dc.creatorPasqualini, Enrique E.
dc.creatorMelo, Juan Ignacio
dc.creatorTormena, Cláudio F.
dc.date.accessioned2018-10-01T16:41:37Z
dc.date.accessioned2018-11-06T12:09:11Z
dc.date.available2018-10-01T16:41:37Z
dc.date.available2018-11-06T12:09:11Z
dc.date.created2018-10-01T16:41:37Z
dc.date.issued2009-08
dc.identifierContreras, Ruben Horacio; Llorente, Tomás; Pagola, Gabriel Ignacio; Bustamante Pilone, Manuel Guillermo; Pasqualini, Enrique E.; et al.; Qualitative study of substituent effects on NMR15N and 17O chemical shifts; American Chemical Society; Journal of Physical Chemistry A; 113; 36; 8-2009; 9874-9880
dc.identifier1089-5639
dc.identifierhttp://hdl.handle.net/11336/61364
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1863686
dc.description.abstractA qualitative approach to analyze the electronic origin of substituent effects on the paramagnetic part of chemical shifts is described and applied to few model systems, where its potentiality can be appreciated. The formulation of this approach is based on the following grounds. The influence of different inter- or intramolecular interactions on a second-order property can be qualitatively predicted if it can be known how they affect the main virtual excitations entering into that second-order property. A set of consistent approximations are introduced in order to analyze the behavior of occupied and virtual orbitais that define some experimental trends of magnetic shielding constants. This approach is applied first to study the electronic origin of methyl-β substituent effects on both 15N and 17O chemical shifts, and afterward it is applied to a couple of examples of long-range substituent effects originated in charge transfer interactions such as the conjugative effect in aromatic compounds and σ-hyperconjugative interactions in saturated multicyclic compounds. © 2009 American Chemical Society.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp901926p
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subject1,3-DITHIANE
dc.subjectHYPERCONJUGATIVE INTERACTIONS
dc.subjectFERMI CONTACT
dc.titleQualitative study of substituent effects on NMR15N and 17O chemical shifts
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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