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

The mechanism of the carbon dioxide and alkene oxide reaction catalyzed by the pentagonal-bipyramidal Cr^III 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.