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Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”

Parr RG, Yang W (1984) J Am Chem Soc 106: 4049–4050

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Abstract.

The Fukui function, f(→), was proposed as a tool for deducing the relative reactivity of different positions in a molecule by Parr and Yang in 1984. Herein we sketch the theory of the Fukui function, with special emphasis on its logical motivation, interpretation, qualitative characteristics, and practical computation. We conclude with some words about the Fukui function's extensions, limitations, and importance.

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Authors and Affiliations

  1.  Department of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, NC 27599, USA, , , , , , US

    Paul W. Ayers

  2.  Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, LA 70118, USA, , , , , , US

    Mel Levy

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  1. Paul W. Ayers
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  2. Mel Levy
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Received: 3 June 1999 / Accepted: 16 September 1999 / Published online: 15 December 1999

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Ayers, P., Levy, M. Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”. Theor Chem Acc 103, 353–360 (2000). https://doi.org/10.1007/s002149900093

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  • DOI: https://doi.org/10.1007/s002149900093

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