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Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle

Authors :
Ramón Alain Miranda-Quintana
Farnaz Heidar-Zadeh
Paul W. Ayers
Source :
Theoretical Chemistry Accounts. 140
Publication Year :
2021
Publisher :
Springer Science and Business Media LLC, 2021.

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.

Details

ISSN :
14322234 and 1432881X
Volume :
140
Database :
OpenAIRE
Journal :
Theoretical Chemistry Accounts
Accession number :
edsair.doi...........a27303cfe5141fe690b97a1df9b07898