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

作者：Domingo Luis R; Rios Gutierrez Mar; Perez Patricia

来源：Molecules, 2016, 21(6): 748.

DOI：10.3390/molecules21060748

• conceptual DFT
• reactivity indices
• molecular electron density theory
• electrophilicity
• nucleophilicity
• Parr functions

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 mu, the electrophilicity omega 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.

• 出版日期2016-6