Comparative Investigation on the Catalytic Potential of Borylated Triazine‐Based FLPs for CO2 Sequestration

Abstract To address the increasing levels of carbon dioxide (CO 2 ) in the atmosphere, various heterocyclic N/B‐based intramolecular frustrated Lewis pairs (IFLPs) have been experimentally and theoretically investigated. Reports have shown them to be a potential catalyst for CO 2 sequestration, however, a comparative rationale of these IFLPs has not been reported. Thus, in the present work, we have proposed an uninvestigated IFLP based on i. e., 2‐boranyl‐1,3,5‐triazine (BT) and compared with previously reported borylated imidazole (Im) and pyrimidine (Prm) for CO 2 abduction. The density functional theory (DFT) base calculations have been carried out to probe the reaction mechanism and thorough natural bond orbital analysis has been carried out to get deeper insights into the catalytic behavior of the proposed IFLPs. Further, the effect of substituting the hydrogens at the ring and the B atom of the considered IFLP, by −CH 3 , −Cl and −OH, on the catalytic behavior has been studied. The results show that the borylated triazines can be a potential catalyst for CO 2 sequestration. Also, the catalytic behavior of the presented IFLPs can be modulated by appropriated substitutions.