DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex

Abstract

The mechanism of the carbon dioxide and alkene oxide reaction catalyzed by the pentagonal-bipyramidal CrIII complex, dichloro[2,6-diacetylpyridine bis(benzoylhydrazone)(1−)] chromium, includes the steps of sequential binding of the epoxide molecule, chloride ion and CO2 with the catalytic particle and subsequent cyclization, accompanied by dissociation of Cl−. The solvent effect is important for the formation of the cyclic carbonate product.