On the principle of spin potential equalization
Author
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.
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Artículo de publicación SCOPUS
Identifier
URI: https://repositorio.uchile.cl/handle/2250/154706
DOI: 10.1021/jp8066348
ISSN: 10895639
Quote Item
Journal of Physical Chemistry A, Volumen 113, Issue 7, 2018, Pages 1390-1396
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