Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
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Archivos
Fecha
2016
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
MDPI AG
Nombre de Curso
Licencia CC
Licencia CC
https://creativecommons.org/licenses/by/4.0/
Resumen
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic and nucleophilic Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.
Notas
Indexación: Web of Science
Palabras clave
Conceptual DFT, Reactivity indices, Molecular electron density theory, Electrophilicity, Nucleophilicity, Parr functions
Citación
Molecules 2016, 21(6), 748