Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs

The study investigates the reactivity of a cyclic five-membered intramolecular P/B frustrated Lewis pair towards acrolein through a cycloaddition reaction. Intrinsic reaction coordinate (IRC) calculations suggest the single-step mechanism. It has been observed that the cycloaddition reaction occurs through a concerted mechanism in both the presence and absence of the catalyst. Analysis of reaction force and reaction electronic flux provides valuable information about the total work required and electronic activity along the IRC. Additionally, natural bonding orbital (NBO) analyses enrich the understanding of the mechanism in terms of the electron transfer process during the chemical reaction. This study explores the reactivity of a cyclic five-membered intramolecular P/B frustrated Lewis pair with acrolein, highlighting a concerted cycloaddition reaction mechanism with or without BF3 catalyst. Intrinsic reaction coordinate (IRC) analysis confirms a single-step mechanism, while reaction force and electronic flux computations offer insights into reaction work and electronic activity.image