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Author | dc.contributor.author | Guerra, D. | |
Author | dc.contributor.author | Contreras Ramos, Renato | |
Author | dc.contributor.author | Cedillo, Andrés | |
Author | dc.contributor.author | Aizman, Arie | |
Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
Admission date | dc.date.accessioned | 2018-12-20T14:12:17Z | |
Available date | dc.date.available | 2018-12-20T14:12:17Z | |
Publication date | dc.date.issued | 2009 | |
Cita de ítem | dc.identifier.citation | Journal of Physical Chemistry A, Volumen 113, Issue 7, 2018, Pages 1390-1396 | |
Identifier | dc.identifier.issn | 10895639 | |
Identifier | dc.identifier.other | 10.1021/jp8066348 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/154706 | |
Abstract | dc.description.abstract | In 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. | |
Lenguage | dc.language.iso | en | |
Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
Source | dc.source | Journal of Physical Chemistry A | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Título | dc.title | On the principle of spin potential equalization | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
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