Experimental and theoretical study of stereoelectronic and H-bond control of reactivity in α- and β-methyl d-glucopyranoside ozonolysis

Abstract The topography of the molecular electrostatic potential (MEP) of α and β anomers of methyl d -glucopyranosides has been used to analyze the reactivity of these species towards electrophilic attack and to complete the results we obtained during the ozonation reaction. Molecular mechanics (MM) and molecular dynamics (MD) simulations have been performed to screen the conformational space of α- and β-methyl d -glucopyranosides in order to determine the chair conformations which correspond to a global minimum energy conformation. Density Functional Theory (DFT) (Faststructure) and PM3 (semiempirical) calculations have been carried out to refine the geometries of the 4 C 1 and 1 C 4 chai…

Applications of Molecular Modeling in the Study of Small Molecules (N2, O2, Rare Gas) Interactions with Complex Molecular Systems Like Zeolites and Macrocycles