Intrinsic relative scales of electrophilicity and nucleophilicity

Resultado de la investigación: Article

14 Citas (Scopus)

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 originalEnglish
Páginas (desde-hasta)2636-2643
Número de páginas8
PublicaciónJournal of Physical Chemistry A
Volumen117
N.º12
DOI
EstadoPublished - 28 mar 2013

Huella dactilar

Nucleophiles
Amines
Charge transfer
Stabilization
Ions
nucleophiles
electronics
amines
stabilization
charge transfer
analogs
formulations
perturbation
ions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

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abstract = "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.",
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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.

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