| Author | dc.contributor.author | Contreras Ramos, Renato | |
| Author | dc.contributor.author | Padilla, Luis | es_CL |
| Author | dc.contributor.author | Gómez Jeria, Juan | es_CL |
| Admission date | dc.date.accessioned | 2011-11-14T14:21:46Z | |
| Available date | dc.date.available | 2011-11-14T14:21:46Z | |
| Publication date | dc.date.issued | 1990 | |
| Cita de ítem | dc.identifier.citation | Theochem-Journal of Molecular Structure, Volume: 69, Pages: 147-160, 1990 | es_CL |
| Identifier | dc.identifier.issn | 0166-1280 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119360 | |
| General note | dc.description | Artículo de publicación ISI | es_CL |
| Abstract | dc.description.abstract | The 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 ID theory).
Specific solvent effects were also analysed by explicitly incorporating a solvent molecule, vía
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. | es_CL |
| Patrocinador | dc.description.sponsorship | This work was supported by FONDECYT, under contract No. 603/88. Free
computing time made available to us by DECESI, U. de Chile and DISCA,
UTFSM is also very much appreciated. Partial support from project 891302,
UTFSM, is also acknowledged. A few of the calculations were done with the
support ofthe grant FONDECYT-1111. | es_CL |
| Lenguage | dc.language.iso | en | es_CL |
| Publisher | dc.publisher | Elsevier | es_CL |
| Título | dc.title | A THEORETICAL-STUDY OF SOLVENT A Theoretical-Study Of Solvent Effects on The Relative Thermodynamic Stabilities of The Allyl+/F- and Allyl-/Li+ Ion-Pairs in Polar Media | es_CL |
| Document type | dc.type | Artículo de revista | |
