Reaction Electronic Flux

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review


The mechanism of a chemical reaction can be characterized in terms of the chemical events that take place during the transformation from reactant to products. These events are bond weakening/breaking and/or bond strengthening/forming. The reaction force and the reaction electronic flux are two concepts that identify the electronic activity taking place along the reaction coordinate. These two concepts have emerged recently as very useful tools for rationalize the mechanism of chemical reactions in terms of electronic events. In the present chapter, these descriptors are presented in detail and an illustrative example is outlined.

Original languageEnglish
Title of host publicationConceptual Density Functional Theory
Subtitle of host publicationTowards a New Chemical Reactivity Theory: Volume 1
Number of pages16
ISBN (Electronic)9783527829941
ISBN (Print)9783527351190
StatePublished - 1 Jan 2022


  • conceptual DFT
  • reaction electronic flux
  • reaction force


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