Density functional theory, chemical reactivity, and the Fukui functions
R. Pucci, G. G. N. Angilella
Abstract
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.
Topics & Concepts
Fukui functionElectronegativityDensity functional theoryReactivity (psychology)Philosophy of scienceElectrophileNucleophileTime-dependent density functional theoryComputational chemistryEpistemologyChemistryTheoretical physicsQuantum mechanicsPhysicsPhilosophyOrganic chemistryPathologyCatalysisAlternative medicineMedicineChemical Reaction MechanismsOrganic Chemistry Cycloaddition ReactionsAdvanced Chemical Physics Studies