title: On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.
abstract: We present a critical discussion related to the recent definition of the intrinsic reactivity index, IRI, (Tetrahedron Lett. 2013, 54, 339-342; Tetrahedron 2013, 69, 4247-4258) formulated to describe both, electrophilicity (charge acceptance) and nucleophilicity (charge donation) reactivities. We here stress that such an IRI model, based on the quantity μ/η, should be properly related to theoretical approximations associated to the change in the global electronic energy of a given chemical system under interaction with a suitable electron bath (Gazquez JL et al. J Phys Chem A 2007, 111, 1966-1970). Further, the limitations of the IRI model are presented by emphasizing that the intrinsic relative scales of electrophilicity and nucleophilicity within a second-order perturbation approach must account for the further stabilization of the two interacting species (Chamorro E et al. J Phys Chem A 2013, 117, 2636-2643).
authors.affiliation: Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile, echamorro@unab.cl.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Chamorro
authors.forename: Junia
authors.initials: J
authors.lastname: Melin