dc.creator | Pérez, P. | |
dc.creator | Toro Labbé, Alejandro | |
dc.creator | Contreras Ramos, Renato | |
dc.date.accessioned | 2018-12-20T15:13:11Z | |
dc.date.available | 2018-12-20T15:13:11Z | |
dc.date.created | 2018-12-20T15:13:11Z | |
dc.date.issued | 2001 | |
dc.identifier | Journal of the American Chemical Society, Volumen 123, Issue 23, 2018, Pages 5527-5531 | |
dc.identifier | 00027863 | |
dc.identifier | 10.1021/ja004105d | |
dc.identifier | https://repositorio.uchile.cl/handle/2250/158533 | |
dc.description.abstract | Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced using the self-consistent isodensity polarized continuum model (SCI-PCM). A linear relationship is found between the change in electrophilicity index and the solvation energy as represented in the frame of the reaction field theory. The effect of a polarizable environment on the global electrophilicity is examined for a series of 18 well-known electrophiles presenting a wide diversity in structure and bonding properties. It is found that solvation enhances the electrophilicity power of neutral electrophilic ligands but attenuates this power in charged and ionic electrophiles. | |
dc.language | en | |
dc.publisher | American Chemical Society | |
dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
dc.source | Journal of the American Chemical Society | |
dc.subject | Catalysis | |
dc.subject | Chemistry (all) | |
dc.subject | Biochemistry | |
dc.subject | Colloid and Surface Chemistry | |
dc.title | Solvent effects on electrophilicity | |
dc.type | Artículo de revista | |