The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities

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dc.contributor.authorMoens, Jan
dc.contributor.authorJaque, Pablo
dc.contributor.authorDe Proft, Frank
dc.contributor.authorGeerlings, Paul
dc.date.accessioned2024-01-10T12:09:59Z
dc.date.available2024-01-10T12:09:59Z
dc.date.issued2008
dc.description.abstractIn this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ensemble DFT from which a formula is derived for the chemical potential of the electrode in terms of intrinsic properties of oxidized and reduced states of the electroactive species. Second, starting from a Born-Haber scheme, the redox potential is solely expressed in terms of the vertical electron affinity and ionization potential of oxidized and reduced species, respectively. A large collection of 44 organic and inorganic systems are studied in different solvents including implicit and explicit solvation models. Both strategies seem well capable of reproducing experimental values of redox potentials.
dc.fechaingreso.objetodigital2024-04-23
dc.format.extent9 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp711652a
dc.identifier.issn1089-5639
dc.identifier.pubmedidMEDLINE:18543893
dc.identifier.urihttps://doi.org/10.1021/jp711652a
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76540
dc.identifier.wosidWOS:000257155700035
dc.information.autorucQuímica;Jaque P;S/I;151880
dc.issue.numero26
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final6031
dc.pagina.inicio6023
dc.publisherAMER CHEMICAL SOC
dc.revistaJOURNAL OF PHYSICAL CHEMISTRY A
dc.rightsacceso restringido
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectELECTRONEGATIVITY EQUALIZATION METHOD
dc.subjectSOLVATION FREE-ENERGIES
dc.subjectCHEMICAL-REACTIVITY
dc.subjectELECTRON-TRANSFER
dc.subjectCOMPUTATIONAL ELECTROCHEMISTRY
dc.subjectELECTROPHILICITY INDEX
dc.subjectREDUCTION POTENTIALS
dc.subjectORGANIC-MOLECULES
dc.subjectPK(A) VALUES
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleThe study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities
dc.typeartículo
dc.volumen112
sipa.codpersvinculados151880
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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