DFT study of allylic and aliphatic alcohols reactivity: Transesterification and alkylation reactions

Abstract

The reactions of allylic and aliphatic alcohols with ethyl acetoacetate have been investigated at the DFT/B3LYP level using 6-311G(d) basis set. Analysis results of frontier molecular orbital (FMO) interactions, chemical potential μ and electrophilicity index ω according to Fukui and Pearson respectively, provide a good prediction of experimental results. Alkylation or transesterification reaction is predicted reliably by the calculations.