Artículo de revista
On the principle of spin potential equalization
Fecha
2009Registro en:
Journal of Physical Chemistry A, Volumen 113, Issue 7, 2018, Pages 1390-1396
10895639
10.1021/jp8066348
Autor
Guerra, D.
Contreras Ramos, Renato
Cedillo, Andrés
Aizman, Arie
Fuentealba Rosas, Patricio
Institución
Resumen
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.