Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 895, Issue 1-3, Pages 86-91Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2008.10.014
Keywords
Nucleophilicity; Electrophilicity; Electrophilic aromatic substitution; Condensed to atoms nucleophilicity; Density functional theory
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Funding
- Fondecyt (Chile) [1070378, 1060961]
- Universiclad Andres Bello (UNAB) [DI 21-06/11, DI 45-08/11]
- Ministerio de Ciencia e Innovaciona of the Spanish Government [CTQ2006-14297/BQU]
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The local nucleophilicity of simple substituted aromatic systems is shown to be described on a quantitative basis by using a condensed-to-atoms nucleophilicity index. This quantity constitutes an extension of the global nucleophilicity descriptor, N introduced for reagents in cycloaddition reactions and other organic molecules [Journal of Organic Chemistry 73 (2008) 4615-4624; journal of Molecular Structure (THEOCHEM) 865 (2008) 68-72]. The local projection N(k) is performed on the basis of the normalization condition of the Fukui functions. It is shown that such a simple index provides useful clues about the director effects of the substituents on the electrophilic aromatic substitution (EAS) reactions of aromatic compounds. A discussion of the general frame of validity for the condensed-to-atoms model is presented. (c) 2008 Elsevier B.V. All rights reserved.
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