Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents Academic Article uri icon

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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.

authors

  • Miranda-Quintana, Ramón Alain
  • Heidar-Zadeh, Farnaz
  • Fias, Stijn
  • Chapman, Allison EA
  • Liu, Shubin
  • Morell, Christophe
  • Gómez, Tatiana
  • Cárdenas, Carlos
  • Ayers, Paul

publication date

  • January 2022