Exohedral Complexation of B , C and Arenes with Transition Metals: A Comparative DFT Study.

Holes are inevitable in borospherenes. The surface topography of B and its π MOs isolobal to benzene allow for better η -, η - and η - exohedral complexation with transition metal fragments than it is possible with C and arenes. η -complexes of B is lower in energy than the η -complexes for metal fragments such as C H Mn, C H Fe, and C H Co that have relatively diffuse frontier orbitals. The fragment C H Cr prefers η -coordination. Near-isodesmic equations based on density functional theory computations of the transition metal complexes of B , C and C H support these anticipations. Transition metal complexation increases the stability of B .