Multiphilic descriptor for chemical reactivity and selectivity

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dc.contributor.authorPadmanabhan, J.
dc.contributor.authorParthasarathi, R.
dc.contributor.authorElango, M.
dc.contributor.authorSubramanian, V.
dc.contributor.authorKrishnamoorthy, B. S.
dc.contributor.authorGutierrez Oliva, S.
dc.contributor.authorToro Labbe, A.
dc.contributor.authorRoy, D. R.
dc.contributor.authorChattaraj, P. K.
dc.date.accessioned2024-01-10T12:40:40Z
dc.date.available2024-01-10T12:40:40Z
dc.date.issued2007
dc.description.abstractIn line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbe, (J. Phys. Chem. A 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (omega(+)(k)) and electrophilic (omega(-)(k)) condensed philicity functions. This descriptor is capable of simultaneously explaining the nucleophilicity and electrophilicity of the given atomic sites in the molecule. Variation of these quantities along the path of a soft reaction is also analyzed. Predictive ability of this descriptor has been successfully tested on the selected systems and reactions. Corresponding force profiles are also analyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another related descriptor, namely, the nucleophilicity excess (Delta omega(f)(g)) for a nucleophile over the electrophilicity in it, has been defined and tested on all-metal aromatic compounds.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent9 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp0718909
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.pubmedidMEDLINE:17715901
dc.identifier.urihttps://doi.org/10.1021/jp0718909
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/77336
dc.identifier.wosidWOS:000249501600030
dc.information.autorucQuímica;Gutiérrez-Oliva S;S/I;1004064
dc.information.autorucQuímica;Toro-Labbé A;S/I;99827
dc.issue.numero37
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final9138
dc.pagina.inicio9130
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectDENSITY-FUNCTIONAL-APPROACH
dc.subjectFRONTIER-ELECTRON THEORY
dc.subjectREACTION FORCE
dc.subjectFUKUI FUNCTIONS
dc.subjectINTERMOLECULAR REACTIVITY
dc.subjectHAMMOND POSTULATE
dc.subjectHYDROGEN-TRANSFER
dc.subjectMAXIMUM HARDNESS
dc.subjectPROTON-TRANSFER
dc.subjectELECTROPHILICITY
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleMultiphilic descriptor for chemical reactivity and selectivity
dc.typeartículo
dc.volumen111
sipa.codpersvinculados1004064
sipa.codpersvinculados99827
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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