Open-shell fullerene C74:: phenalenyl-radical substructures

The pi-bond distribution and biradical structure of empty fullerene C-74 molecule was shown for the first time by the local symmetry analysis followed by DFT calculation. There are two phenalenyl-radical substructures, which are symmetrically disposed on molecular C-3 axis of symmetry. An open-shell electronic structure of fullerene C-74 is the main reason of its instability as empty species. A pair of added electrons stabilizes C-74 as, for example, in its endohedral metallofullerenes. The probable sites of metal atom(s) inside fullerene C-74 are discussed. Possible ways of C-74 stabilization are outlined. (C) 2003 Elsevier B.V. All rights reserved.