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On the intrinsic reactivity index for electrophilicity/nucleophilicity responses

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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).

Relative electrophilicity/nucleophilicity reactive responses

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Acknowledgments

We acknowledge the continuous support received from FONDECYT-Chile through Project No. 1140343 (EC). EC also thanks the Universidad Andres Bello (UNAB) for research grant No. DI-219-12/N (Núcleo CIMFQ), and to the Millennium Science Initiative (ICM, Chile) for the support through the Millennium Nucleus Chemical Process and Catalysis (CPC), project NC120082.

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Authors and Affiliations

  1. Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile

    Eduardo Chamorro

  2. ASRC Federal Space and Defense, 350 Voyager Way, Huntsville, AL, 35806, USA

    Junia Melin

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  1. Eduardo Chamorro
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  2. Junia Melin
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Correspondence to Eduardo Chamorro.

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Chamorro, E., Melin, J. On the intrinsic reactivity index for electrophilicity/nucleophilicity responses. J Mol Model 21, 53 (2015). https://doi.org/10.1007/s00894-015-2608-2

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