On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2608-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2608-2 | ||
| 245 | 0 | 0 | |a On the intrinsic reactivity index for electrophilicity/nucleophilicity responses |h [Elektronische Daten] |c [Eduardo Chamorro, Junia Melin] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Charge transfer |2 nationallicence | |
| 690 | 7 | |a Chemical hardness |2 nationallicence | |
| 690 | 7 | |a Chemical potential |2 nationallicence | |
| 690 | 7 | |a Electrophilicity |2 nationallicence | |
| 690 | 7 | |a Nucleophilicity |2 nationallicence | |
| 690 | 7 | |a Reactivity scales |2 nationallicence | |
| 700 | 1 | |a Chamorro |D Eduardo |u Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile |4 aut | |
| 700 | 1 | |a Melin |D Junia |u ASRC Federal Space and Defense, 350 Voyager Way, 35806, Huntsville, AL, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-3 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2608-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2608-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chamorro |D Eduardo |u Facultad de Ciencias Exactas, Departmento de Química, Universidad Andres Bello, Avenida República 275, 8370146, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Melin |D Junia |u ASRC Federal Space and Defense, 350 Voyager Way, 35806, Huntsville, AL, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-3 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||