Combined Experimental and Computational Study on Catalytic Cyclocoupling of Epoxides and CO2 Using Porphyrin-Based Cu(II) Metal-Organic Frameworks with 2D Coordination Networks

Abstract

Abstract The cyclocoupling of epoxides and CO2 was investigated using porphyrin-based Cu(II) metal-organic frameworks with 2D coordination networks. A variety of mono- and disubstituted epoxides were transformed into cyclic carbonates under mild and neat conditions. Several control experiments were carried out to elucidate that the catalytically active site is the dicopper paddle wheel unit rather than the copper porphyrin complex moiety. The proposed mechanism was corroborated by density functional theory calculations of a model paddle wheel unit.