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

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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.

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Acknowledgements

R.A.M.Q. thanks the financial support from the University of Florida in the form of a start-up grant. P.W.A. acknowledges Natural Sciences and Engineering Research Council (NSERC) of Canada, the Canada Research Chairs, and Compute Canada. F.H.Z. acknowledges financial support from NSERC and the Queen's University Research Initiation Grant.

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Authors and Affiliations

  1. Department of Chemistry, University of Florida, Gainesville, FL, USA

    Ramón Alain Miranda-Quintana

  2. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON, Canada

    Paul W. Ayers

  3. Department of Chemistry, Queen’s University, 90 Bader Lane, Kingston, ON, Canada

    Farnaz Heidar-Zadeh

Authors
  1. Ramón Alain Miranda-Quintana
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  2. Paul W. Ayers
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  3. Farnaz Heidar-Zadeh
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Correspondence to Ramón Alain Miranda-Quintana.

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Miranda-Quintana, R.A., Ayers, P.W. & Heidar-Zadeh, F. Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle. Theor Chem Acc 140, 140 (2021). https://doi.org/10.1007/s00214-021-02840-y

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