Abstract
A theoretical quantum mechanical study of the Lewis acid complexation of esters in solution is presented. Calculations have been performed for the complexation of BH 3 and BF 3 to methyl acetate. The ab initio version of the polarizable continuum model has been used to describe the solvent effect. Changes in the conformational preference of methyl acetate induced upon complexation have been examined. The relevance of the solvent effect is determined from the comparison of the interaction energies for the complexes in gas phase and in aqueous solution. Results indicate that both the Lewis acid and the solvent play an active role in modulating the reactivity at the carbonyl center, and that a careful choice of these factors is essential in determining the reactivity of esters derivatives.
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