Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?

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dc.contributor.authorMoens, Jan
dc.contributor.authorRoos, Goedele
dc.contributor.authorJaque, Pablo
dc.contributor.authorDe Proft, Frank
dc.contributor.authorGeerlings, Paul
dc.date.accessioned2024-01-10T13:46:33Z
dc.date.available2024-01-10T13:46:33Z
dc.date.issued2007
dc.description.abstractPrevious contributions concerning the computational approach to redox chemistry have made use of thermodynamic cycles and Car-Parrinello molecular dynamics simulations to obtain accurate redox potential values, whereas this article adopts a conceptual density functional theory (DFT) approach. Conceptual DFT descriptors have found widespread use in the study of thermodynamic and kinetic aspects of a variety of organic and inorganic reactions. However, redox reactions have not received much attention until now. In this contribution, we prove the usefulness of global and local electrophilicity descriptors for the prediction of the redox characteristics of first row transition metal ions (from Sc3+vertical bar Sc2+ to Cu3+vertical bar Cu2+) and introduce a scaled definition of the electrophilicity based on the number of electrons an electrophile ideally accepts. This scaled electrophilicity concept acts as a good quantitative estimate of the redox potential. We also identify the first solvation sphere together with the metal ion as the primary active region during the electron uptake process, whereas the second solvation sphere functions as a non-reactive continuum region.
dc.fechaingreso.objetodigital04-04-2024
dc.format.extent13 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1002/chem.200700547
dc.identifier.eissn1521-3765
dc.identifier.issn0947-6539
dc.identifier.pubmedidMEDLINE:17763489
dc.identifier.urihttps://doi.org/10.1002/chem.200700547
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/79173
dc.identifier.wosidWOS:000251276100017
dc.information.autorucQuímica;Jaque P;S/I;151880
dc.issue.numero33
dc.language.isoen
dc.nota.accesoContenido parcial
dc.pagina.final9343
dc.pagina.inicio9331
dc.publisherWILEY-V C H VERLAG GMBH
dc.revistaCHEMISTRY-A EUROPEAN JOURNAL
dc.rightsacceso restringido
dc.subjectdensity functional calculations
dc.subjectelectrophilicity
dc.subjectredox chemistry
dc.subjecttheoretical chemistry
dc.subjecttransition metals
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectHARDNESS
dc.subjectREACTIVITY
dc.subjectWATER
dc.subjectSOLVATION
dc.subjectCOMPLEXES
dc.subjectMOLECULES
dc.subjectPHILICITY
dc.subjectELECTRONEGATIVITY
dc.subjectATOMS
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleCan electrophilicity act as a measure of the redox potential of first-row transition metal ions?
dc.typeartículo
dc.volumen13
sipa.codpersvinculados151880
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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