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 | English |
|---|---|
| Páginas (desde-hasta) | 2636-2643 |
| Número de páginas | 8 |
| Publicación | Journal of Physical Chemistry A |
| Volumen | 117 |
| N.º | 12 |
| DOI | |
| Estado | Published - 28 mar 2013 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Intrinsic relative scales of electrophilicity and nucleophilicity. / Chamorro, Eduardo; Duque-Noreña, Mario; Notario, Rafael; Pérez, Patricia.
En: Journal of Physical Chemistry A, Vol. 117, N.º 12, 28.03.2013, p. 2636-2643.Resultado de la investigación: Article
TY - JOUR
T1 - Intrinsic relative scales of electrophilicity and nucleophilicity
AU - Chamorro, Eduardo
AU - Duque-Noreña, Mario
AU - Notario, Rafael
AU - Pérez, Patricia
PY - 2013/3/28
Y1 - 2013/3/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84875713347&partnerID=8YFLogxK
U2 - 10.1021/jp312143t
DO - 10.1021/jp312143t
M3 - Article
C2 - 23350794
AN - SCOPUS:84875713347
VL - 117
SP - 2636
EP - 2643
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 12
ER -