Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
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.
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain. domingo@utopia.uv.es.
Luis R
LR
Domingo
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain. M.Mar.Rios@uv.es.
Mar
M
Ríos-Gutiérrez
Facultad de Ciencias Exactas, Departamento de Ciencias Qu&#237;micas, Universidad Andres Bello, Av. Rep&#250;blica 498, 8370146 Santiago, Chile. p.perez@unab.cl.
Patricia
P
Pérez
D055598:Chemical Phenomena; D002625:Chemistry, Organic; D004583:Electrons; D011789:Quantum Theory
Parr functions; conceptual DFT; electrophilicity; molecular electron density theory; nucleophilicity; reactivity indices