Journal article
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle
Abstract
We provide a general (yet elementary) proof of Pearson’s hard/soft acid/base principle. Contrary to previous attempts to justify this rule, we go beyond the venerable parabolic model of Parr and Pearson. This new treatment encompasses more realistic E versus N dependencies, while emphasizing the importance of the correct normalization of these models.
Authors
Miranda-Quintana RA; Ayers PW; Heidar-Zadeh F
Journal
Theoretical Chemistry Accounts, Vol. 140, No. 10,
Publisher
Springer Nature
Publication Date
10 2021
DOI
10.1007/s00214-021-02840-y
ISSN
1432-881X