Ab initio calculations have been performed on linear and cyclic structures resulting from the interaction of CO with MgO and CaO. For the MgO case, linear carbonyl (OC-MgO) and isocarbonyl (CO-MgO) minima are higher in energy than a four-membered ring geometry with CI, symmetry. Linear carbonyl and isocarbonyl structures spontaneously rearrange to two cyclic minima in the CaO case. The first of these resembles the Mg cyclic structure, but the second has a Ca-O-C three-membered ring. All of the cyclic structures contain a metal dication coordinated to a bent CO2 2- ligand.
ASJC Scopus subject areas
- Colloid and Surface Chemistry