Chemical reactivity within the spin-polarized framework of density functional theory

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Density functional theory (DFT) has proved to be an effective and fruitful framework for the detailed exploration of useful concepts and reactivity principles in chemistry. The DFT framework offers a formal mathematical structure for the interpretation/prediction of experimental/theoretical chemical reactivity patterns on the basis of a series of responses of state functions to changes or perturbations in basic ground-state variables. The generalized spin-polarized (SP)-DFT framework properly describe spin-dependent reactivity, as involved in free radical chemistry. The universal matrix-vector notation for conceptual DFT enables easy transfer of results to any formulation of spin-resolved DFT and even to spin-free conceptual DFT, offering a unifying perspective on conceptual DFT as a whole. One important quantity to be further explored is the role of electrophilicity and nucleophilicity indices within a SP-DFT perspective and its impact on the rationalization of free radical reactivity. Most free-radical chemical reactions feature electron transfer.

Idioma originalInglés
Título de la publicación alojadaChemical Reactivity in Confined Systems
Subtítulo de la publicación alojadaTheory, Modelling and Applications
EditorialWiley Blackwell
Número de páginas31
ISBN (versión impresa)9781119683353
EstadoPublicada - 13 ago. 2021

Áreas temáticas de ASJC Scopus

  • Química (todo)


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