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

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

Received: 29 April 2004; Accepted: 9 October 2004 / Published: 31 January 2005
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
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MDPI and ACS Style

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.

AMA Style

Krygowski TM, Stępień BT, Cyrański MK. How the Substituent Effect Influences π-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants σm and σp. International Journal of Molecular Sciences. 2005; 6(1):45-51.

Chicago/Turabian Style

Krygowski, Tadeusz M.; Stępień, Beata T.; Cyrański, Michał K. 2005. "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. 6, no. 1: 45-51.

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