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中文摘要：
设计合成了一种新的具有D-π-A体系的有机分子：3-（4,5-二苄硫基-1,3-二硫杂环戊烯-2-亚基）萘吡喃酮,通过UV-vis,1H NMR,13C NMR,TOFMS和IR确定了其结构.初步研究了该化合物的电子光谱、荧光光谱和热稳定性.运用Gaussian 03量子化学程序包,采用密度泛函（DFT）B3PW91的方法优化了其基态几何结构,得到的几何参数与实验结果吻合得很好.研究结果表明,体系中存在着分子内的电荷转移,有较好的荧光性质,为寻找新的发光材料具有一定的实际意义.
英文摘要：
A new 3-（4,5-dibenzyldithio-1,3-dithiol-2-ylidene）naphthopyranone（3） has been synthesized.The molecular structure was identified and characterized by UV-Vis,1H NMR,13C NMR,IR and TOFMS techniques.The electronic spectra,thermostability and fluorescence spectroscopy of 3 were briefly studied.The geometric structure of the product was optimized using Gaussian 03 quantum chemical program package with the method of density functional theory（DFT） at the B3PW91 level.The calculating results are in agreement with the experimental values.The research shows that 3 displays an intramolecular charge-transfer transition and remarkable fluorescence properies which were instructive explorations for pursuing new luminescent materials.
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