LAUSR

The massive increase in the amount of carbon dioxide (CO2) in the atmosphere has led to serious environmental problems. One of the best ways to tackle this problem is the CO2 capture and its utilization as a C1 carbon source for the production of industrially valuable chemicals. But the thermodynamic stability of the CO2 molecule poses a great challenge in its transformation. Since the last two decades, various metal‐based and organic catalysts have been developed for the adsorption and activation of CO2. Among all the catalysts the Frustrated Lewis pairs (FLPs) have been shown great potential in CO2 capture and conversion. Thus, in the present work, Intramolecular Frustrated Lewis pairs (IFLP) based on N‐Heterocycles with boron group functionalization at the α‐position to N has been theoretically investigated for CO2 activation. Thorough orbital analysis has been carried out to investigate the reactivity of the proposed catalytic systems. The result shows that the considered IFLPs are capable of activating CO2 with minimum energy requirements. The CO2 activation energy range between 8 and 14 kcal/mol. The non‐polar solvent was found to be the suitable medium for the reaction. Also, the reversibility of the adducts formed with the IFLPs can be controlled by appropriate substitution at B atom in the IFLPs.