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. TITLE=Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents JOURNAL=Frontiers in Chemistry VOLUME=10 YEAR=2022 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.906674 DOI=10.3389/fchem.2022.906674 ISSN=2296-2646 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.