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Int. J. Mol. Sci. 2005, 6(1), 45-51; doi:10.3390/i6010045

How the Substituent Effect Influences π-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants σm and σp

Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
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Received: 29 April 2004 / Accepted: 9 October 2004 / Published: 31 January 2005
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Abstract

Application of the geometry (HOMA, EN, GEO) and magnetism based (NICS, NICS(1)) indices of aromaticity to optimised geometry of the ring in 12 meta – and 12 para – substituted benzoic acids and their anions by use of DFT computations at B3LYP/6-311+G(d,p) level has shown a very low substituent effect on the π-electron delocalisation. This resembles (qualitatively) the resistance of benzene (and typical aromatic systems) against reactions leading to the change of π-electron delocalisation.
Keywords: Substituent effect; π-electron delocalisation; Hammett substituent constants; ab initio calculations Substituent effect; π-electron delocalisation; Hammett substituent constants; ab initio calculations
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Krygowski, T.M.; Stępień, B.T.; Cyrański, M.K. How the Substituent Effect Influences π-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants σm and σp. Int. J. Mol. Sci. 2005, 6, 45-51.

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