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

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 electrophilic Pk+ and nucleophilic Pk− Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.