%A Gabriel / A Cintron Rosado
%T Computational Studies on Organo-catalyzed Selective Acylation of Carbohydrates
%X To explain the catalyst dependent site-selective acylation of carbohydrates substrates, we utilized density functional theory (DFT) calculations to model the corresponding transition states. In doing so it was discovered that the selectivity of the reactions depends on presence or absence of a cation?n interaction between the cation in the acylated catalyst and an appropriate oxygen lone pair in the substrate. Overall these studies allowed for the construction of a predictive model for site-selectivity which is validated by various substrates.
%D 2018
%K Site Selective Catalytic transition state model computational model density functional theory dft carbohydrate sugar BTM
%I University of Pittsburgh
%L pittir34342