New dual descriptor for chemical reactivity

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dc.contributor.authorMorell, C
dc.contributor.authorGrand, A
dc.contributor.authorToro Labbe, A
dc.date.accessioned2024-01-10T12:06:53Z
dc.date.available2024-01-10T12:06:53Z
dc.date.issued2005
dc.description.abstractIn this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential. and it is written as the difference between nucleophilic and electrophilic Fukui functions, thus being able to characterize both reactive behaviors. It is shown that the new descriptor correctly predicts the site reactivity induced by different donor and acceptor groups in substituted phenyl molecules. Also. the Dunitz-Burgi attack on ketones and aldehydes has been revisited to illustrate the stereoselective capability of this new index. Finally, its predictive ability has been tested successfully on different series of conjugated and noncojugated carbonyl compounds.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent8 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp046577a
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.pubmedidMEDLINE:16839107
dc.identifier.urihttps://doi.org/10.1021/jp046577a
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76219
dc.identifier.wosidWOS:000226213000026
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero1
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final212
dc.pagina.inicio205
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectAB-INITIO
dc.subjectSOFT ACIDS
dc.subjectINTERMOLECULAR REACTIVITY
dc.subjectNUCLEOPHILIC-ADDITION
dc.subjectMAXIMUM HARDNESS
dc.subjectFUKUI FUNCTION
dc.subjectREACTION PATHS
dc.subjectPRINCIPLE
dc.subjectENERGY
dc.subjectMOLECULES
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleNew dual descriptor for chemical reactivity
dc.typeartículo
dc.volumen109
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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