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J Phys Chem A. 2005 Jan 13;109(1):205-12.

New dual descriptor for chemical reactivity.

Author information

1
Département de Recherche Fondamentale sur la Matière Condensée, Service de Chimie Inorganique et Biologique, LAN (FRE2600), CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France.

Abstract

In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The new index is defined in terms of the variation of hardness with respect to the external potential, and it is written as the difference between nucleophilic and electrophilic Fukui functions, thus being able to characterize both reactive behaviors. It is shown that the new descriptor correctly predicts the site reactivity induced by different donor and acceptor groups in substituted phenyl molecules. Also, the Dunitz-Burgi attack on ketones and aldehydes has been revisited to illustrate the stereoselective capability of this new index. Finally, its predictive ability has been tested successfully on different series of conjugated and nonconjugated carbonyl compounds.

PMID:
16839107
DOI:
10.1021/jp046577a

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