caa a22 4500 605511837 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2608-2 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2608-2 On the intrinsic reactivity index for electrophilicity/nucleophilicity responses [Elektronische Daten] [Eduardo Chamorro, Junia Melin] 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). Graphical Abstract Relative electrophilicity/nucleophilicity reactive responses Springer-Verlag Berlin Heidelberg, 2015 Charge transfer nationallicence Chemical hardness nationallicence Chemical potential nationallicence Electrophilicity nationallicence Nucleophilicity nationallicence Reactivity scales nationallicence Chamorro Eduardo Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile aut Melin Junia ASRC Federal Space and Defense, 350 Voyager Way, 35806, Huntsville, AL, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-3 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2608-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2608-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chamorro Eduardo Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile aut NATIONALLICENCE 700 1- Melin Junia ASRC Federal Space and Defense, 350 Voyager Way, 35806, Huntsville, AL, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-3 1610-2940 21:3<1 2015 21 894