| Abstract
| - The rotational barriers and conformational properties of the hydroxyl and mercapto groups attached to the αand β positions of cyclohexa-2,5-dione and cyclohexa-2,5-dienthione have been studied at the B3LYP/6-311++G(d,p) level of theory. The results show that the conformational preferences of these studied systemsare the result of a subtle interplay between different competing effects (conjugation, hyperconjugation, andsteric repulsions). The applicability of the density functional theory reactivity indices and the maximum hardnessprinciple for the present systems has been analyzed.
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