Artículos de revistas
Molecular interactions from the density functional theory for chemical reactivity: the interaction energy between two-reagents
Fecha
2022Registro en:
Frontiers in Chemistry June 2022 Volume 10 Article 906674
10.3389/fchem.2022.906674
Autor
Miranda Quintana, Ramón Alain
Heidar-Zadeh, Farnaz
Fias, Stijn
Chapman, Allison E. A.
Liu, Shubin
Morell, Christophe
Gómez, Tatiana
Cardenas Valencia, Carlos Alberto
Ayers, Paul W.
Institución
Resumen
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.