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A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

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A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies

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dc.contributor.author Domingo, Luis R. es_ES
dc.contributor.author Sáez Cases, José Antonio es_ES
dc.contributor.author Perez, Patricia es_ES
dc.date.accessioned 2016-09-09T07:26:01Z
dc.date.available 2016-09-09T07:26:01Z
dc.date.issued 2007-04-20
dc.identifier.issn 0009-2614
dc.identifier.uri http://hdl.handle.net/10251/69165
dc.description.abstract [EN] The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ionization at the B3LYP/aug-cc-PVTZ level. The corresponding electrophilicity values are well correlated with those obtained from the HOMO and LUMO energies of the neutral molecules. The good linear correlation found between omega(I,A) and omega(H,L)(LBS), and between omega(H,L)(LBS) and omega(H,L)(SBS) allows to confirm the use of the easily available B3LYP/6-31G(*) HOMO and LUMO energies to obtain reasonable values of the global electrophilicity index of organic molecules. (c) 2007 Elsevier B.V. All rights reserved. es_ES
dc.description.sponsorship This work was supported by research funds provided by the Ministerio de Educacio´n y Ciencia (project CTQ2006-14297/BQU), the Universidad de Valencia (project UVAE-06-3), the Fondecyt, Grant No. 1060961 and the Millennium Nucleus for Applied Quantum Chemistry, P02-004-F (Conicyt-Mideplan, Chile).
dc.language Inglés es_ES
dc.publisher Elsevier es_ES
dc.relation.ispartof Chemical Physics Letters es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Density-Functional Theory es_ES
dc.subject Electron-Affinities es_ES
dc.subject Quantitative characterization es_ES
dc.subject Basis-Sets es_ES
dc.subject Reactivity es_ES
dc.subject Computation es_ES
dc.subject Hardness es_ES
dc.subject Scales es_ES
dc.title A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1016/j.cplett.2007.03.023
dc.relation.projectID info:eu-repo/grantAgreement/MEC//CTQ2006-14297/ES/ESTUDIOS DE REACTIVIDAD EN QUIMICA ORGANICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/UV//UV-AE-06-3/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/FONDECYT//1060961/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CONICYT//P02-004-F/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Domingo, LR.; Sáez Cases, JA.; Perez, P. (2007). A Comparative Analysis of the Electrophilicity of Organic Molecules between the Computed IPs and EAs and the HOMO and LUMO energies. Chemical Physics Letters. 438(4-6):341-345. https://doi.org/10.1016/j.cplett.2007.03.023 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://dx.doi.org/10.1016/j.cplett.2007.03.023 es_ES
dc.description.upvformatpinicio 341 es_ES
dc.description.upvformatpfin 345 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 438 es_ES
dc.description.issue 4-6 es_ES
dc.relation.senia 212803 es_ES
dc.contributor.funder Ministerio de Educación y Ciencia
dc.contributor.funder Fondo Nacional de Desarrollo Científico y Tecnológico, Chile
dc.contributor.funder Comisión Nacional de Investigación Científica y Tecnológica, Chile
dc.contributor.funder Universitat de València


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