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Authordc.contributor.authorPino Ríos, Ricardo 
Authordc.contributor.authorYáñez, Osvaldo 
Authordc.contributor.authorInostroza, Diego 
Authordc.contributor.authorRuiz, Lina 
Authordc.contributor.authorCárdenas Valencia, Carlos 
Authordc.contributor.authorFuentealba Rosas, Patricio 
Authordc.contributor.authorTiznado, William 
Admission datedc.date.accessioned2019-05-29T13:10:18Z
Available datedc.date.available2019-05-29T13:10:18Z
Publication datedc.date.issued2017
Cita de ítemdc.identifier.citationJournal of Computational Chemistry, Volumen 38, Issue 8, 2017, Pages 481-488
Identifierdc.identifier.issn1096987X
Identifierdc.identifier.issn01928651
Identifierdc.identifier.other10.1002/jcc.24699
Identifierdc.identifier.urihttps://repositorio.uchile.cl/handle/2250/168789
Abstractdc.description.abstractThe prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the proposal of different reactivity descriptors based on foundational theories, like Frontier Molecular Orbital (FMO) theory and density functional theory, to predict and rationalize such regioselectivity. This article examines cases where reactivity descriptors, based on FMO theories, are known to have failed, specifically on electrophilic aromatic substitution reactions, through a simple but effective new reactivity model: the Orbital-weighted Fukui function ((Formula presented.)) and its topological analysis. Interestingly, this descriptor proves to be effective in adequately predicting regioselectivities where other approximations failed.
Lenguagedc.language.isoen
Publisherdc.publisherWiley
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceJournal of Computational Chemistry
Keywordsdc.subjectChemical reactivity
Keywordsdc.subjectEelectrophilic aromatic substitution
Keywordsdc.subjectTtopological analysis
Títulodc.titleProposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorlaj
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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