Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Copyright policy )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.
Chemical Phenomena, Nucleophilicity, molecular electron density theory, Chemistry, Organic, Organic chemistry, nucleophilicity, Electrons, Review, reactivity indices, Molecular electron density theory, Reactivity indices, QD241-441, conceptual DFT, Parr functions, Conceptual DFT, Quantum Theory, Electrophilicity, electrophilicity
Chemical Phenomena, Nucleophilicity, molecular electron density theory, Chemistry, Organic, Organic chemistry, nucleophilicity, Electrons, Review, reactivity indices, Molecular electron density theory, Reactivity indices, QD241-441, conceptual DFT, Parr functions, Conceptual DFT, Quantum Theory, Electrophilicity, electrophilicity
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