A proposal for a new local hardness as selectivity index

Lorena Meneses; William Tiznado; Renato Contreras; Patricio Fuentealba

doi:10.1016/j.cplett.2003.11.019

A proposal for a new local hardness as selectivity index

Lorena Meneses, William Tiznado, Renato Contreras, Patricio Fuentealba

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Resumen

An empirical local hardness index is introduced and tested. The usefulness of this new quantity as an intramolecular selectivity descriptor is illustrated for a set of 49 molecules. The proposed local hardness index appears as a good descriptor of the orientation of the electrophilic aromatic substitution, the selectivity of addition reaction as well as the alkylation and acylation of lithium enolates. The sites for the attack by hard species seem to be correctly predicted by the proposed index.

Idioma original	Inglés
Páginas (desde-hasta)	181-187
Número de páginas	7
Publicación	Chemical Physics Letters
Volumen	383
N.º	1-2
DOI	https://doi.org/10.1016/j.cplett.2003.11.019
Estado	Publicada - 1 ene. 2004
Publicado de forma externa	Sí

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abstract = "An empirical local hardness index is introduced and tested. The usefulness of this new quantity as an intramolecular selectivity descriptor is illustrated for a set of 49 molecules. The proposed local hardness index appears as a good descriptor of the orientation of the electrophilic aromatic substitution, the selectivity of addition reaction as well as the alkylation and acylation of lithium enolates. The sites for the attack by hard species seem to be correctly predicted by the proposed index.",

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AU - Contreras, Renato

AU - Fuentealba, Patricio

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AB - An empirical local hardness index is introduced and tested. The usefulness of this new quantity as an intramolecular selectivity descriptor is illustrated for a set of 49 molecules. The proposed local hardness index appears as a good descriptor of the orientation of the electrophilic aromatic substitution, the selectivity of addition reaction as well as the alkylation and acylation of lithium enolates. The sites for the attack by hard species seem to be correctly predicted by the proposed index.

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A proposal for a new local hardness as selectivity index

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