【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AM1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D iels-A lder环加成反应,合成了这两个新化合物,用TOF-MS,1H NMR,13C NMR,IR,UV-V is和荧光光谱等进行了结构表征.更多还原

【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 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.更多还原