Binding of cerium monoxide to annulenes and buckybowls

Abstract

The structural, electronic, bonding and magnetotropic properties of inclusion compounds formed upon interaction of cerium monoxide, CeO, with buckybowls (quadrannulene, C₃₁H₁₆, corannulene, C₂₀H₁₀ and sumanene, C₂₁H₁₂) have been investigated by DFT calculations. For the sake of comparison the structural, electronic, bonding and magnetotropic spectroscopic properties of related annulenes (cyclobutadiene, C₄H₄, benzene, C₆H₆ and cyclooctatetraene, C₈H₈) have also been investigated at the same level of theory. The metal–ligand bonding was characterized by Natural Bond Orbital (NBO) analysis. Despite the weak covalent interactions involving π⋯π*, δ⋯π* and φ⋯π* interactions in some adducts the larger part of the interaction energy is due to electrostatic and dispersion forces. The effect of the adduct formation on the structural and magnetotropic properties of the coordinated buckybowls and annulenes has also been explored by employing electronic structure computational techniques.