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Authordc.contributor.authorContreras Ramos, Renato 
Authordc.contributor.authorPadilla, Luis 
Authordc.contributor.authorGómez Jeria, Juan 
Authordc.contributor.authorAizman, Arie 
Cita de ítemdc.identifier.citationJournal of Molecular Structure: THEOCHEM, Volumen 210, Issue C, 2018, Pages 147-160
Abstractdc.description.abstractThe relative thermodynamic stabilities of several ion-pair structures, including intimate and solvent-separated forms, in solution have been studied for the allyl+/F- and allyl-/Li+ model systems. The electrostatic part of the solvent effects was modelled through the self-consistent reaction field ( SCRF ) theory and an extension of it including desolvation effects ( SCRF/D theory ). Specific solvent effects were also analysed by explicitly incorporating a solvent molecule, via the supermolecule (SM) approach. It is shown that a more complete thermodynamic description of these systems is attained by using mixed continuum-SM schemes. This last approach allows qualitative separation of the individual contributions of the electrostatic and hydrogen-bonding effects, which are particularly relevant to a discussion of the relative stabilities of intimate and solvent-separated ion pairs in these systems. © 1990.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceJournal of Molecular Structure: THEOCHEM
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleA theoretical study of solvent effects on the relative thermodynamic stabilities of the allyl+/F- and allyl-/Li+ ion pairs in polar media
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile