Hypothetical Buckminsterfullerenedithio-tetrathiafulvalene

The electronic and atomic structure of three hypothetical buckminsterfullerenedithio-tetrathiafulvalenes (C60DT-TTFs) regioisomers have been calculated at the level of the semiempirical Hartree-Fock molecular orbital theory. The C60DT-TTFs are formed by the 1,2-, 1,4-, and 2,3- cycloadditions of a cyclohexatrienyl unit of C60. The energies of the C60DT-TTFs relative to that of the most stable 1,2-C60DT-TTF are 0.507 eV for the 1,4-C60DT-TTF and 0.681 eV for the 2,3-C60DT-TTF. All these structures show a CS symmetry. The net charge of the C60 fragment is negative and that of the DT-TTF fragment is positive. Thus, it is interesting in that the C60 as the electron acceptor and the DT-TTF fragment as the electron donor have combined to form the C60DT-TTF.