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- Title
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
- Authors
Domingo, Luis R.; Ríos-Gutiérrez, Mar; Pérez, Patricia
- Abstract
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.
- Publication
Molecules, 2016, Vol 21, Issue 6, p748
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules21060748