Fast-Track Computational Access to Reaction Mechanisms Provides Comprehensive Insights into Aminolysis Postpolymerization Modification Reactions

With the aim of providing a computational guideline for activated ester–amine chemistry, a series of activated esters commonly used in polymer synthesis have been systematically analyzed at the DLPNO-CCSD(T) level of theory by taking advantage of the recently developed density functional theory-based semiempirical method GFN2-xTB. The fast-track computational analysis based... Show more