Theoretical Investigation Of The Electron And Optical Properties Of Metal Corrole,Its Modifications And Their Interactions With Small Molecules

In the present work,the interaction between metal?Ga,Cr,Nb,Tc,Ti,V?corroles and O₂ are investigated by extensive density functional theory?DFT?.The analysis of reduced density gradient?RDG?and natural bond orbital?NBO?for reactants,transition states and products of the reaction of O₂ activation are applied to reveal the essence of these int eractions.Meanwhile,our research group also analysis the absorption properties of several kinds of metal corroles and its modifications to find high efficient photocatalyst.Our calculations indicate that molecular oxygen can be activated by Ga-corrole.In the beginning o f the reaction,there is a week interaction between molecular oxygen and Ga-corrole.Passing over a transition state with small barrier energy,the week interaction between O-O and Ga-corrole in the reactant has change into strong in the product.The corresponding bond lengths and natural population analysis?NPA?of reactants,transition states and products how that electrons transfer from Ga-corrole to O₂.In order to investigate the catalytic activity of metal?Cr,Nb,Tc,Ti,V?corroles for oxygen activation,here we just consider the reactants and the products of these metal corroles and molecular oxygen,the calculated results indicate that metal?Cr,Nb,Tc,Ti,V?corrolesalso can activate O₂,in which Tc-corroleis one of the best catalysts for oxygen activation.Furthermore,the modified metal?Ga,Cr,Tc,V?corroles slightly enhance the visible absorption intensity and can be used as the underlying photocatalysts.