Resumen
The formulation of the second-order perturbation approach to the stabilization energy of the A-B interacting species due to charge transfer is revisited. Intrinsic (i.e., electronic) theoretical indices for both relative electrophilicity and nucleophilicity are proposed for any electrophile (A)-nucleophile (B) pairs of combining species. By using the new descriptors, an electronic analogue to the Mayr-Patz linear free relationship has been successfully tested in the context of available experimental evidence reported for reactions of primary and secondary amines with benzhydrylium ions.
Idioma original | Inglés |
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Páginas (desde-hasta) | 2636-2643 |
Número de páginas | 8 |
Publicación | Journal of Physical Chemistry A |
Volumen | 117 |
N.º | 12 |
DOI | |
Estado | Publicada - 28 mar. 2013 |
Áreas temáticas de ASJC Scopus
- Química física y teórica