Abstract:

Abstract To attaining longlived charge separated states, the new compounds 7 and 8 of C₆₀-S-2-thioxo-1,3-dithioles derivatives were synthesized by Diels-Alder cycloaddition reaction. The structures generated by AM1 were used as the initial configurations for the density functional optimization(DFT)at the B3LYP/3-21G level for all carbon and sulfur clusters, and some geometry conformation indexes were obtained. We found that C60 has been halfpacked by the curved 2-thioxo-1,3-dithioles derivatives. The distant space between donor and acceptor is shorter than no sulfur-bridge covalent bond linked and the energy gap is smaller. A longlived charge separated states may occur in the ［60］fullerene sulfur-bridge covalent bond linked tetrathiafulvalene derivatives when it is excited. The medial and final molecular structures were identified and characterized by TOF-MS, ¹H NMR, ¹³C NMR, FTIR, UV-Vis and Fluorescence spectra.

Key words: C₆₀ derivatives; Optimizing parameter; Synthesis; Structure characterization