We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas-Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn's theorem, we will introduce electronegativity and the theory of hard and soft acids and bases. We will also present a general introduction to the Fukui functions, and their relation with nucleophilicity and electrophilicity, with an emphasis towards the importance of these concepts for chemical reactivity.

Density functional theory, chemical reactivity, and the Fukui functions

Pucci, R.;Angilella, G. G. N.
2022-01-01

Abstract

We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas-Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn's theorem, we will introduce electronegativity and the theory of hard and soft acids and bases. We will also present a general introduction to the Fukui functions, and their relation with nucleophilicity and electrophilicity, with an emphasis towards the importance of these concepts for chemical reactivity.
2022
Conceptual density functional theory
Chemical reactivity
Fukui functions
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11769/523161
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