High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity

Density functional theory (DFT) and second order Møller-Plesset perturbation (MP2) calculations, employing the 6-311++G(d,p) basis set, were carried out on alkyl-substituted aziridines to explore the reaction mechanisms and regioselectivity associated with their ring-opening conversions to oxazolidinones, in the presence of carbon dioxide. Computational results, employing the self-consistent reaction field polarizable continuum model …