Hypothetical buckminsterfullerenedithio-tetrathiafulvalene

The electronic and atomic structure of three hypothetical buckminsterfuller enedithio-tetrathiafulvalenes (C60T-TTFs) regioisomers have been calculated at the level of the semiempirical Hartree-Fock molecular orbital theory. T he C60DT-TTFs are formed by the 1,2-, 1,4-, and 2,3- cycloadditions of a cy clohexatrienyl unit of C-60. The energies of the C60DT-TTFs relative to tha t of the most stable I,2-C60DT-TTF are 0.507 eV for the 1,4-C60DT-TTF and 0 .681 eV for the 2,3-C60BT-TTF. All these structures show a C-S symmetry. Th e net charge of the C-60 fragment is negative and that of the DT-TTF fragme nt is positive. Thus, it is interesting in that the C-60 as the electron ac ceptor and the DT-TTF fragment as the electron donor have combined to form the C60DT-TTF.