Abstract
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 language | English |
|---|---|
| Title of host publication | Conceptual Density Functional Theory |
| Subtitle of host publication | Towards a New Chemical Reactivity Theory: Volume 1 |
| Publisher | wiley |
| Pages | 229-244 |
| Number of pages | 16 |
| Volume | 1 |
| ISBN (Electronic) | 9783527829941 |
| ISBN (Print) | 9783527351190 |
| DOIs | |
| State | Published - 1 Jan 2022 |
Keywords
- conceptual DFT
- reaction electronic flux
- reaction force