Density functional based reactivity parameters: Thermodynamic or kinetic concepts?

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dc.citation.journalTitleJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
dc.contributor.authorFuentealba, Patricio
dc.contributor.authorDavid, Jorge
dc.contributor.authorGuerra, Doris
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:00Z
dc.date.available2021-03-23T21:39:00Z
dc.date.issued2010-03-15
dc.description.abstractThe Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical framework for many empirical chemical concepts. In this work, the relation of some of the proposed indexes with the thermodynamic and kinetic effects on a chemical reaction will be discussed. In order to give a numerical support to the discussion, families of SN2 reactions and Diels-Alder reactions have been studied. It is concluded that the theoretical proposed indexes represent neither thermodynamic nor kinetic effects but a combination of both depending on the type of reaction. © 2009 Elsevier B.V. All rights reserved.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1423
dc.identifier.doi10.1016/j.theochem.2009.11.014
dc.identifier.issn1661280spa
dc.identifier.otherWOS;000275587600020
dc.identifier.otherSCOPUS;2-s2.0-76349110979
dc.identifier.urihttp://hdl.handle.net/10784/27128
dc.language.isoengeng
dc.publisherELSEVIER SCIENCE BV
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-76349110979&doi=10.1016%2fj.theochem.2009.11.014&partnerID=40&md5=9619a778c5093ebc8e5428f83a8ad36d
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0166-1280
dc.sourceJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
dc.subject.keywordDFT reactivityeng
dc.subject.keywordKinetic effecteng
dc.subject.keywordThermodynamics effecteng
dc.titleDensity functional based reactivity parameters: Thermodynamic or kinetic concepts?eng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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