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RESEARCH PRODUCT
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.
Luis R. DomingoPatricia PérezMar Ríos-gutiérrezsubject
Chemical PhenomenaNucleophilicityChemistry OrganicPharmaceutical ScienceElectronsnucleophilicityReview010402 general chemistry01 natural sciencesreactivity indicesAnalytical ChemistryMolecular electron density theorylcsh:QD241-441Reactivity indicesNucleophilelcsh:Organic chemistryconceptual DFTParr functionsComputational chemistryDrug DiscoveryOrganic chemistryReactivity (chemistry)Physical and Theoretical ChemistryElectrophilicity010405 organic chemistryChemistryOrganic Chemistrymolecular electron density theory0104 chemical sciencesChemistry (miscellaneous)Conceptual DFTElectrophileMolecular MedicineQuantum TheoryDensity functional theoryelectrophilicitydescription
Indexación: Web of Science 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 and nucleophilic Parr functions, as the most relevant indices for the study of organic reactivity, are discussed. http://www.mdpi.com/1420-3049/21/6/748
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-06-01 | Molecules (Basel, Switzerland) |