Abstract
A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(i) complexes have been studied for base free CO2 hydrogenation. We show here that proton responsive ligands play a critical role in base free CO2 hydrogenation. Our calculated reaction free energy barrier values for heterolytic H2 cleavage show that such flexible proton-responsive ligands require a very low activation energy (∼3 kcal mol-1) barrier. Such flexible proton responsive ligands improve the strong dihydrogen (HH) bonding, which in turn improves heterolytic H2 cleavage - an important step for base free CO2 hydrogenation. Therefore, we believe that such flexible proton responsive ligand-substituted metal complexes can be promising for base free CO2 hydrogenation reactions.
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