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Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function

dc.contributor.authorPino-Rios R.
dc.contributor.authorYañez O.
dc.contributor.authorInostroza D.
dc.contributor.authorRuiz L.
dc.contributor.authorCardenas C.
dc.contributor.authorFuentealba P.
dc.contributor.authorTiznado W.
dc.date.accessioned2020-09-02T22:25:51Z
dc.date.available2020-09-02T22:25:51Z
dc.date.issued2017
dc.identifier10.1002/jcc.24699
dc.identifier.citation38, 8, 481-488
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5808
dc.descriptionThe 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. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectchemical reactivity
dc.subjectelectrophilic aromatic substitution
dc.subjecttopological analysis
dc.subjectAromatic compounds
dc.subjectAromatization
dc.subjectChemical analysis
dc.subjectChemical reactivity
dc.subjectForecasting
dc.subjectMolecular orbitals
dc.subjectRegioselectivity
dc.subjectSubstitution reactions
dc.subjectTopology
dc.subjectAromatic molecules
dc.subjectElectrophilic aromatic substitutions
dc.subjectFrontier molecular orbitals
dc.subjectFukui functions
dc.subjectReactivity descriptor
dc.subjectReactivity descriptors
dc.subjectReactivity modeling
dc.subjectTopological analysis
dc.subjectDensity functional theory
dc.titleProposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
dc.typeArticle


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