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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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Theoretical Chemistry Accounts

Abstract

The Fukui function, f EquationSource% MathType!MTEF!2!1!+- % feaagCart1ev2aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbuLwBLn % hiov2DGi1BTfMBaeXatLxBI9gBaerbd9wDYLwzYbItLDharqqtubsr % 4rNCHbGeaGqiVu0Je9sqqrpepC0xbbL8F4rqqrFfpeea0xe9Lq-Jc9 % vqaqpepm0xbba9pwe9Q8fs0-yqaqpepae9pg0FirpepeKkFr0xfr-x % fr-xb9adbaqaaeGaciGaaiaabeqaamaabaabaaGcbaaeaaaaaaaaa8 % qacaWGMbWaaeWaa8aabaWdbiqadkhagaWcaaGaayjkaiaawMcaaaaa % !39B0!]]</EquationSource><EquationSource Format="TEX"><![CDATA[$$f\left( {\vec r} \right)$$, 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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Author information

Authors and Affiliations

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

    Paul W. Ayers

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

    Mel Levy

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  1. Paul W. Ayers
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  2. Mel Levy
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Editors and Affiliations

  1. Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, 55455-0431, Minneapolis, MN, USA

    Christopher J. Cramer  & Donald G. Truhlar  & 

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Ayers, P.W., Levy, M. (2000). Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”. In: Cramer, C.J., Truhlar, D.G. (eds) Theoretical Chemistry Accounts. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-10421-7_59

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  • DOI: https://doi.org/10.1007/978-3-662-10421-7_59

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-67867-0

  • Online ISBN: 978-3-662-10421-7

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