Abstract
Gradient optimized structures, atomic charges and energies were computed for sigma-complexes occurring in nitration reactions of benzene, toluene, aniline, phenol, fluorobenzene, benzoic acid and nitrobenzene, using the MINDO/3 SCF procedure within the GEOMO computer program. The electronic effects of amino, fluoro and nitro groups as well as those of the rotation of amino, carboxyl and nitro groups are discussed in some detail. Properly scaled isodesmic energy values are given as plotted against σ + values, in good correlation, with r = −0.9927.
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