On the condensed Fukui function

Simple item page
dc.contributor.authorFuentealba, P
dc.contributor.authorPérez, P
dc.contributor.authorContreras, R
dc.date.accessioned2025-01-21T01:31:13Z
dc.date.available2025-01-21T01:31:13Z
dc.date.issued2000
dc.description.abstractA critical comparison among recently proposed methods for evaluating the condensed Fukui function neglecting relaxation effects is presented. The sign of the condensed Fukui function is discussed and arguments for a positive definite condensed Fukui function are given. Our numerical calculations in two series of molecules show that: (i) the condensed Fukui function can give, in general, valuable information about the site selectivity in chemical reactions and systematization in a family of molecules. In particular, it has been shown that the selectivity towards protonation in anilines and derivatives molecules can be correctly assessed by the electrophilic Fukui function described in this paper. Within this approach non-negative values for the condensed Fukui function are obtained for the relevant protonation sites in these polyfunctional systems; and (ii) the solvent effects on the condensed Fukui function are negligible, confirming a recently presented theoretical prediction. (C) 2000 American Institute of Physics. [S0021-9606(00)30331-2].
dc.fuente.origenWOS
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/97012
dc.identifier.wosidWOS:000088787400004
dc.issue.numero7
dc.language.isoen
dc.pagina.final2551
dc.pagina.inicio2544
dc.revistaJournal of chemical physics
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleOn the condensed Fukui function
dc.typeartículo
dc.volumen113
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas