Rc. Haddon et K. Raghavachari, ELECTRONIC-STRUCTURE OF THE FULLEROIDS - HOMOCONJUGATION IN BRIDGED C-60 DERIVATIVES, Tetrahedron, 52(14), 1996, pp. 5207-5220
The electronic structure of the fulleroids is examined with the pi-orb
ital axis vector (POAV) analysis and 3D-HMO theory. Using ab initio HF
geometries, we compare the electronic structure of fulleroids with br
idge groups attached to [5,6]- and [6,6]-bonds in C-60, with the well
known bridged annulenes: 1,6-methano[10]annulene, 1,5-methano[10]annul
ene, and 1,4,7-methino[10]annulene. Although the perimeters of these s
ystems are structurally related, the greater pyramidalization implicit
in the fulleroid structure substantially modified their electronic st
ructure. (C) 1996 Elsevier Science Ltd.