Structure, Spectroscopy, And Reactivity Properties Of Porphyrin Pincers: A DFT,Conceptual DFT And TD-DFT Study

Porphyrin and pincer complexes are both important categories of compounds in biological and catalytic systems.The idea to combine them is computationally investigated in this work.Employing DFT,conceptual DFT,and TD-DFT approaches,structure,spectroscopy and reactivity properties of porphyrin pincers are systematically studied for a selection of divalent metal ions.We found that the porphyrin pincers are structurally and spectroscopically different from their precursors and are more reactive in electrophilic and nucleophilic reactions.A few linear/exponential relationships have been discovered between bonding interaction,charge distribution,and chemical reactivity.These results are implicative in chemical modification of hemoproteins and understanding chemical reactivity in heme-containing and other biologically important complexes and cofactors.