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).
[Figure not available: see fulltext.]
| Original language | English |
|---|---|
| Pages (from-to) | 1-3 |
| Number of pages | 3 |
| Journal | Journal of Molecular Modeling |
| Volume | 21 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2015 |
Keywords
- Charge transfer
- Chemical hardness
- Chemical potential
- Electrophilicity
- Nucleophilicity
- Reactivity scales
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computer Science Applications
- Computational Theory and Mathematics
- Catalysis
- Organic Chemistry
- Inorganic Chemistry