1. Note: Maximum hardness and minimum electrophilicity principles.
- Author
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Miranda-Quintana, Ramón Alain and Ayers, Paul W.
- Subjects
- *
ELECTROPHILES , *PRINCIPLE of maximum hardness , *CHARGE transfer , *DENSITY functional theory , *REACTIVITY (Chemistry) , *CHEMICAL reagents , *QUANTUM perturbations - Abstract
We provide new arguments supporting the validity of the maximum hardness and the minimum electrophilicity principles, considering the overall change of these descriptors in a charge-transfer reaction. We analyze two cases: (a) how the reactivity is affected when we perturb one reagent, keeping the other constant; (b) how the hardness and electrophilicity change when we treat the interaction between the reagents as a perturbation. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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