Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study

Holes are inevitable in borospherenes. The surface topography of B-40 and its pi MOs isolobal to benzene allow for better eta(7)-, eta(6)- and eta(3)- exohedral complexation with transition metal fragments than it is possible with C-60 and arenes. eta(7)-complexes of B-40 is lower in energy than the eta(6)- complexes for metal fragments such as C5H5Mn, C4H4Fe, and C3H3Co that have relatively diffuse frontier orbitals. The fragment C6H6Cr prefers eta(6)-coordination. Near-isodesmic equations based on density functional theory computations of the transition metal complexes of B-40, C-60 and C6H6 support these anticipations. Transition metal complexation increases the stability of B-40.