Exohedral Complexation of B 40 , C 60 and Arenes with Transition Metals: A Comparative DFT Study.

Holes are inevitable in borospherenes. The surface topography of B40 and its π MOs isolobal to benzene allow for better η7 -, η6 - and η3 - exohedral complexation with transition metal fragments than it is possible with C60 and arenes. η7 -complexes of B40 is lower in energy than the η6 -complexes for metal fragments such as C5 H5 Mn, C4 H4 Fe, and C3 H3 Co that have relatively diffuse frontier orbitals. The fragment C6 H6 Cr prefers η6 -coordination. Near-isodesmic equations based on density functional theory computations of the transition metal complexes of B40 , C60 and C6 H6 support these anticipations. Transition metal complexation increases the stability of B40 .