ELECTRONIC EFFECTS IN METAL COMPLEXATION OF C-60, C59N, AND C59B

The problem of rational design for doped fullerenes by chemical modification of C60, though in its infancy, has been shown to be a fertile area of exploration. It is likely that modification of C60 will substantially enhance its electrical properties. Smalley et al. have synthesized boron-doped fullerene analogs. Other authors have shown that both endo- and exohedral substitution can readily occur for C60. Synthetic initiatives in organometallic chemistry suggest that many late transition metal-ligand complexes can coordinate to the olefinic like C-C bond, primarily those involving platinum. In this report, we present a strategy for the design and evaluation of multiple substituted fullerenes and their complexes by a molecular orbital method based on extended Huckel theory. The focus is on the coordination site and bonding effects. Stability effects, redox behavior, and effect on cage reactivity are addressed, also.