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

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dc.contributor.author Domingo, Luis R.
dc.contributor.author Ríos-Gutiérrez, Mar
dc.contributor.author Pérez, Patricia
dc.date.accessioned 2016-07-22T14:25:40Z
dc.date.available 2016-07-22T14:25:40Z
dc.date.issued 2016
dc.identifier.citation Molecules 2016, 21(6), 748 es
dc.identifier.issn 1420-3049
dc.identifier.other 10.3390/molecules21060748
dc.identifier.uri http://repositorio.unab.cl/xmlui/handle/ria/1136
dc.description Indexación: Web of Science es
dc.description.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 and nucleophilic Parr functions, as the most relevant indices for the study of organic reactivity, are discussed. es
dc.description.uri http://www.mdpi.com/1420-3049/21/6/748
dc.language.iso en es
dc.publisher MDPI AG es
dc.rights.uri https://creativecommons.org/licenses/by/4.0/
dc.subject Conceptual DFT es
dc.subject Reactivity indices es
dc.subject Molecular electron density theory es
dc.subject Electrophilicity es
dc.subject Nucleophilicity es
dc.subject Parr functions es
dc.title Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity es
dc.type Article es


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