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有机化学
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有机化学 ›› 2010, Vol. 30 ›› Issue (06): 865-870. 上一篇    下一篇

研究论文

9-[(4,5-二硫十六烷基)-1,3-二硫环戊烯-2-亚基]-10(9H)-蒽酮的合成及光电性质研究

朱玉兰*,1,2，尹起范1，马奎蓉1，曹丽1,2，荆晓1,2，仲慧1   

  1. 1淮阴师范学院化学化工学院 江苏省低维材料化学重点建设实验室 淮安 223300)
    (2东北师范大学化学学院 长春 130024
  • 收稿日期:2009-08-24 修回日期:2009-11-10 发布日期:2010-01-20
  • 通讯作者: 朱玉兰 E-mail:ylzhu1998@126.com
  • 基金资助:

    国家级.国家自然科学基金

Synthesis and Photo-electric Properties of 9-[4,5-Bis-(hexadecylthio)-1,3-dithiol-2-ylidene]anthracen-10(9H)-one

Zhu Yulan*,1,2 Yin Qifan1 Ma Kuirong1 Cao Li1,2 Jing Xiao1,2 Zhong Hui1   

  1. 1 Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian 223300)
    (2 School of Chemistry, Northeast Normal University, Changchun 130024)
  • Received:2009-08-24 Revised:2009-11-10 Published:2010-01-20

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一种新的具有D-π-A体系的有机分子9-[(4,5-二硫十六烷基)-1,3-二硫环戊烯-2-亚基]-10(9H)-蒽酮(d)被合成. 通过1H NMR, 13C NMR, IR, TOFMS进行了表征, 确定了其结构. 利用电化学装置对该体系进行了光电流响应测试, 产生的光电流相对稳定、可逆, 说明该体系具有明显的光电转换性质. 运用Gaussian 03量子化学程序包, 采用B3LYP密度泛函(DFT)的方法, 在6-31G(d)水平上优化了其基态几何结构, 得到的几何参数与实验结果基本吻合. 研究结果表明, 体系中存在着分子内的电荷转移.

关键词: 蒽醌衍生物, 电荷转移, 光电性质, 密度泛函理论

A new 9-[4,5-bis-(hexadecylthio)-1,3-dithiol-2-ylidene]anthracen-10(9H)-one (d) has been synthesized. The molecular structure was characterized by 1H NMR, 13C NMR, TOFMS and IR spectra. The photocurrent response experiment was performed with the electrochemical workstation. The photocurrent is relatively stable and reversible, which means that this system has an obvious property of photo-electric transfer. The geometry structure of the product was optimized using Gaussian 03 quantum chemical program package, and the method of density functional theory (DFT) at the level of 6-31G(d). The calculated results are in agreement with the experimental values. The research shows that this compound displays an intramolecular charge-transfer property.

Key words: anthraquinone derivative, charge transfer, photo-electric property, DFT