Journal article
Note: Maximum hardness and minimum electrophilicity principles
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.
Authors
Miranda-Quintana RA; Ayers PW
Journal
The Journal of Chemical Physics, Vol. 148, No. 19,
Publisher
AIP Publishing
Publication Date
May 21, 2018
DOI
10.1063/1.5033964
ISSN
0021-9606