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中文摘要：
为了获得具有长寿命电荷分离态的[60]富勒烯-富硫衍生物有机功能分子，我们设计了用单键硫桥键联[60]富勒烯和硫酮衍生物的分子7和8，用半经验AMl方法得出最低能量的几何结构，在此基础上用密度泛函（DFT）B3LYP／3-21G方法，对其进行计算，得出电子相关的优化参数，预测其稳定性．发现用硫桥链接后，硫酮部分和C60部分之间的距离比文献报道的无硫桥链接的C60衍生物要短，且能隙变小，使得在光激发下形成激发态较容易．同时用硫酮烯砜6与C60发生Diels-Alder环加成反应，合成了这两个新化合物，用TOF-MS．^1HNMR,^13CNMR，IR，UV-Vis和荧光光谱等进行了结构表征．
英文摘要：
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 AMl 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 aceeptor 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.
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