Author:
Miranda-Quintana Ramón Alain,Heidar-Zadeh Farnaz,Fias Stijn,Chapman Allison E. A.,Liu Shubin,Morell Christophe,Gómez Tatiana,Cárdenas Carlos,Ayers Paul W.
Abstract
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair of reagents is well-matched requires developing reactivity rules that depend on both reagents. This can be achieved using the expression for the minimum-interaction-energy obtained from the density functional reactivity theory. Different terms in this expression will be dominant in different circumstances; depending on which terms control the reactivity, different reactivity indicators will be preferred.
Funder
Fondo Nacional de Desarrollo Científico y Tecnológico
Cited by
5 articles.
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