Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO 2 adsorption and activation.

The massive increase in the amount of carbon dioxide (CO 2 ) in the atmosphere has led to serious environmental problems. One of the best ways to tackle this problem is the CO 2 capture and its utilization as a C1 carbon source for the production of industrially valuable chemicals. But the thermodynamic stability of the CO 2 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 CO 2 . Among all the catalysts the Frustrated Lewis pairs (FLPs) have been shown great potential in CO 2 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 CO 2 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 CO 2 with minimum energy requirements. The CO 2 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.