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Molecules 2016, 21(6), 748; doi:10.3390/molecules21060748

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

1
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain
2
Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Av. República 498, 8370146 Santiago, Chile
*
Author to whom correspondence should be addressed.
Academic Editors: Alessandro Ponti and Derek J. McPhee
Received: 12 May 2016 / Revised: 1 June 2016 / Accepted: 2 June 2016 / Published: 9 June 2016
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Abstract

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 P k + and nucleophilic P k Parr functions, as the most relevant indices for the study of organic reactivity, are discussed. View Full-Text
Keywords: conceptual DFT; reactivity indices; molecular electron density theory; electrophilicity; nucleophilicity; Parr functions conceptual DFT; reactivity indices; molecular electron density theory; electrophilicity; nucleophilicity; Parr functions
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Domingo, L.R.; Ríos-Gutiérrez, M.; Pérez, P. Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules 2016, 21, 748.

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