Theoretical Study on CO2 Hydrogenation Mediated by Ru-PNP Pincer
Complexes: An Implication Towards Rational Catalyst Design
Catalytic CO2 reduction mediated by Ru-PNP pincer complexes has been
studied using density functional theory (DFT). Calculations clearly
reveal that modification of the PNP pincer framework by introducing
planar conjugation in the backbone improves the catalytic efficiency.
Activation strain model reveals that reduction of strain in the
transition states with modified PNP framework associated with the
insertion of CO2 molecule is responsible for lowering the activation
barrier. Calculations also reveal that electron withdrawing substituents
at the PNP ligand improves the catalytic performance.