Moelcular Oorbital Calculations of Alcoholysis of Esters

Piatkowski, Alice, and Jonathan Stevens

This study is a theoretical molecular orbital investigation of reactions forming alcohols and glycols from di-esters. The reactions are a nucleophilic addition of an ethoxide to an ester carbonyl in basic conditions. The reaction was also modeled under more acidic conditions. This change in conditions was studied to see the effect of the addition of hydrogens upon energies and the overall mechanism. A solvent, TertaHydroFuran, was added to the modeling to see if it made a change in reaction energetics but there was little solvent effect.