Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents Public Deposited

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Creator
  • Miranda-Quintana, Ramón Alain
    • Other Affiliation: University of Florida
  • Heidar-Zadeh, Farnaz
    • Other Affiliation: Queen's University
  • Fias, Stijn
    • Other Affiliation: McMaster University
  • Chapman, Allison E. A.
    • Other Affiliation: McMaster University
  • Liu, Shubin
    • Affiliation: University of North Carolina at Chapel Hill
  • Morell, Christophe
    • Other Affiliation: Université de Lyon
  • Gómez, Tatiana
    • Other Affiliation: Universidad Autonoma de Chile
  • Cárdenas, Carlos
    • Other Affiliation: Universidad de Chile
  • Ayers, Paul W.
    • Other Affiliation: McMaster University
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.
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  • Article
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  • In Copyright
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  • Attribution 4.0 International
Journal title
  • Frontiers in Chemistry
Journal volume
  • 10
Language
  • English
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  • 2296-2646
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