Collect. Czech. Chem. Commun. 1983, 48, 1019-1029

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

Stanislav Böhm and Josef Kuthan

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


32 conformers of meta-substituted benzoic acids I and the corresponding anions II have been optimized with respect to all geometrical degrees of freedom by the title semiempirical MO approach. The calculated geometry characteristics are compared with some published data obtained by means of X-ray diffraction.