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

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

9 June 2016 | Luis R. Domingo, Mar Ríos-Gutiérrez and Patricia Pérez
This review discusses the application of conceptual density functional theory (DFT) indices to study organic reactivity. The key indices include global quantities such as the electronic chemical potential (μ), electrophilicity (ω), and nucleophilicity (N), as well as local indices like the electrophilic (P_k^+) and nucleophilic (P_k^-) Parr functions. These indices help in understanding the reactivity of organic molecules in polar processes. The review highlights the importance of electron density transfer (GEDT) in polar reactions and the role of molecular electron density theory (MEDT) in explaining molecular reactivity. The electronic chemical potential (μ) is related to the feasibility of electron density exchange, while the chemical hardness (η) measures a molecule's resistance to electron density exchange. The Fukui functions (f(r)) describe the changes in electron density at a point with respect to the number of electrons. The electrophilicity (ω) index measures the energy stabilization of a molecule when it acquires additional electron density, and the nucleophilicity (N) index quantifies the ability of a molecule to donate electron density. The review also discusses the local electrophilicity (ω_k) and nucleophilicity (N_k) indices, which allow for the characterization of the most electrophilic and nucleophilic centers in a molecule. The Parr functions (P(r)) are used to analyze the distribution of electron density in polar reactions. The review concludes that the conceptual DFT indices provide a powerful framework for understanding and predicting the reactivity of organic molecules in polar processes.This review discusses the application of conceptual density functional theory (DFT) indices to study organic reactivity. The key indices include global quantities such as the electronic chemical potential (μ), electrophilicity (ω), and nucleophilicity (N), as well as local indices like the electrophilic (P_k^+) and nucleophilic (P_k^-) Parr functions. These indices help in understanding the reactivity of organic molecules in polar processes. The review highlights the importance of electron density transfer (GEDT) in polar reactions and the role of molecular electron density theory (MEDT) in explaining molecular reactivity. The electronic chemical potential (μ) is related to the feasibility of electron density exchange, while the chemical hardness (η) measures a molecule's resistance to electron density exchange. The Fukui functions (f(r)) describe the changes in electron density at a point with respect to the number of electrons. The electrophilicity (ω) index measures the energy stabilization of a molecule when it acquires additional electron density, and the nucleophilicity (N) index quantifies the ability of a molecule to donate electron density. The review also discusses the local electrophilicity (ω_k) and nucleophilicity (N_k) indices, which allow for the characterization of the most electrophilic and nucleophilic centers in a molecule. The Parr functions (P(r)) are used to analyze the distribution of electron density in polar reactions. The review concludes that the conceptual DFT indices provide a powerful framework for understanding and predicting the reactivity of organic molecules in polar processes.
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[slides and audio] Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity