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1 2002

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Angular Group Induced Bond Alternation (AGIBA). Part VII. The Case of a Branched Substituent - the Carboxylic Group

Krygowski T., Pindelska E.

Polish Journal of Chemistry

2002

Vol. 76 / nr 2-3

325-329

Angular groups attached to aromatic rings cause an increase of the double bond localization, called Angular Group Induced Bond Alternation (AGIBA). The effect for the groups with single bonds, X-Y, increases the double bond character of the cis CC bond in the ring, whereas the groups with double bonds, X=Y, work in the opposite way. The group with a branched structure, like the carboxylic one, should exhibit an enhancement of the AGIBA effect. Analyses of 61 geometries for p-substituted derivatives of benzoic acid, as well as of the geometry of benzoic acid optimized at B3LYP/6-311G** level of theory, show that there is no cooperative effect in this kind of substituent.