Optimization of molecular geometry of meta-substituted benzoic acids and their anions by gradient CNDO/2 method
- 1 January 1983
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 48 (4) , 1019-1029
- https://doi.org/10.1135/cccc19831019
Abstract
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.Keywords
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