Collect. Czech. Chem. Commun. 1982, 47, 3393-3404

Optimization of molecular geometry of para-substituted benzoic acids and their anions by means of gradient CNDO/2 method

Stanislav Böhm and Josef Kuthan

Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


21 conformers of benzoic acids I and corresponding anions II have been optimized by the title semiempirical MO approach. The calculated geometry characteristics are confronted systematically with X-ray diffraction data, and quality of the calculated parameters is critically evaluated.