Hypothetical Buckminsterfullerenedithio-tetrathiafulvalene

• Published in: Synthetic metals 1999-06, Vol.103 (1), p.2432-2433
• Main Authors: Lee, K.H., Park, S.S., Eun, H.M., Lee, J.Y., Cho, C.K., Lee, C.H., Papavassiliou, G.C.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; fullerenes and derivatives; Fullerenes and fullerene-related materials; Fullerenes and related materials; intercalation compounds; Physics; semi-empirical models and model calculations; Structure of solids and liquids; crystallography
• ISSN: 0379-6779; 1879-3290
• DOI: 10.1016/S0379-6779(98)00712-7

The electronic and atomic structure of three hypothetical buckminsterfullerenedithio-tetrathiafulvalenes (C 60DT-TTFs) regioisomers have been calculated at the level of the semiempirical Hartree-Fock molecular orbital theory. The C 60DT-TTFs are formed by the 1,2-, 1,4-, and 2,3- cycloadditions of a cyclohexatrienyl unit of C 60. The energies of the C 60DT-TTFs relative to that of the most stable 1,2-C 60DT-TTF are 0.507 eV for the 1,4-C 60DT-TTF and 0.681 eV for the 2,3-C 60DT-TTF. All these structures show a C S symmetry. The net charge of the C 60 fragment is negative and that of the DT-TTF fragment is positive. Thus, it is interesting in that the C 60 as the electron acceptor and the DT-TTF fragment as the electron donor have combined to form the C 60DT-TTF.