Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for <scp>CO</scp><sub>2</sub> adsorption and activation
Mohmmad Faizan, Ravinder Pawar
Abstract
Abstract 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.