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Authordc.contributor.authorGuerra, D. 
Authordc.contributor.authorContreras Ramos, Renato 
Authordc.contributor.authorCedillo, Andrés 
Authordc.contributor.authorAizman, Arie 
Authordc.contributor.authorFuentealba Rosas, Patricio 
Cita de ítemdc.identifier.citationJournal of Physical Chemistry A, Volumen 113, Issue 7, 2018, Pages 1390-1396
Abstractdc.description.abstractIn analogy with Sanderson's electronegativity equalization principle, it is possible to postulate a principle of spin potential equalization in the E[Nα, Nβ] representation of the spin polarized density functional theory, where Nα and Nβ refer to the number of electrons with spins α and β, respectively. The principle provides simple expressions to evaluate the energy changes AE between two interacting molecules, A and B, together with the electron transfer, ΔNα and ΔNβ. The model is illustrated for a series of addition reactions of electrophilic, nucleophilic, and ambiphilic carbenes to alkenes in their singlet and triplet multiplicities. The results are in a consistent qualitative agreement with the experimental reactivity established for these systems. © 2009 American Chemical Society.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceJournal of Physical Chemistry A
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleOn the principle of spin potential equalization
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile