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

By Luis R. Domingo, M. Ríos‐Gutiérrez, Patricia Pérez. Molecules, 2016

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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.

Subfields: Atomic and Molecular Physics, and Optics, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/ebd19c4eea1e8b4a21d5d1f1a58757f960aabd1f