The geometry and electronic structure of [60]fullerene sulfur-bridge covalent bond linked tetrathiafulvalene derivatives and [60]fullerene covalent bond linked tetrathiafulvalene derivatives have been calculated by AM1 method.The geometry conformation indicates that C₆₀ has been half-packed by the curved TTF (tetrathiafulvalene) derivatives.Their electronic structures point out that they belong to D-A systems.Their special conformations are probably determined by the flexible C—S bond.It is found that the electron clouds on unoccupied frontier orbitals mainly come from the contribution of C₆₀ moiety, which means that C₆₀ moiety can still accept electrons, while the electron clouds on occupied frontier orbitals mainly concentrate on the TTF addend.A long lived charge-separation states may occur in the [60]fullerene sulfur-bridge covalent bond linked tetrathiafulvalene derivatives when it is excited.

Key words: [60]fullerene sulfur-bridge bond covalent linked tetrathiafulvalene derivative, AM1, geometry conformation, electronic structure