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

Molecules

Luis R. Domingo¹  Mar Ríos-Gutiérrez¹  Patricia Pérez² 

[1] Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain;Facultad de Ciencias Exactas, Departamento de Ciencias Químicas, Universidad Andres Bello, Av. República 498, 8370146 Santiago, Chile;

关键词: conceptual DFT;    reactivity indices;    molecular electron density theory;    electrophilicity;    nucleophilicity;    Parr functions;   

DOI  :  10.3390/molecules21060748

来源: DOAJ

【 摘 要 】

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 electrophilicP k +and nucleophilicP k −Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.

【 授权许可】

Unknown