Optimization of molecular geometry of para-substituted benzoic acids and their anions by means of gradient CNDO/2 method
1982 ◽
Vol 47
(12)
◽
pp. 3393-3404
◽
Keyword(s):
X Ray
◽
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.