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- Title
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions.
- Authors
Miranda-Quintana, Ramón Alain
- Abstract
We show how to incorporate the possibility of kinetic control in the conceptual density functional theory formalism. This allow us to prove that the hard/soft acid/base principle will likely fail when the reactions are not thermodynamically-driven.
- Subjects
CHARGE transfer; KINETIC control; DENSITY functional theory; THERMODYNAMIC control; PROTON transfer reactions
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, Vol 142, Issue 5, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-023-02992-z