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| 3-(4,5-二苄硫基-1,3-二硫杂环戊烯-2-亚基)萘吡喃酮的合成、性质及量子化学计算 | |
| 引用本文： | 朱玉兰,夏克,周鑫鑫,曹丽,卢明祝,王琨.3-(4,5-二苄硫基-1,3-二硫杂环戊烯-2-亚基)萘吡喃酮的合成、性质及量子化学计算[J].有机化学,2012(4):714-718. |
| 作者姓名： | 朱玉兰 夏克 周鑫鑫 曹丽 卢明祝 王琨 |
| 作者单位： | 1. 江苏省低维材料化学重点建设实验室 淮阴师范学院化学化工学院 淮安223300;东北师范大学化学学院 长春130024 2. 江苏省低维材料化学重点建设实验室 淮阴师范学院化学化工学院 淮安223300 3. 江苏省低维材料化学重点建设实验室 淮阴师范学院化学化工学院 淮安223300;江苏食品职业技术学院化学与生物工程学院 淮安223003 4. 东北师范大学化学学院 长春130024 |
| 基金项目： | 国家自然科学基金(No.20671038);江苏省自然科学基金(No.BK2011408)资助项目~~ |
| 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. |
| 关 键 词： | 合成 电荷转移 吸收光谱 荧光性质 密度泛函 |
Synthesis, Properties and Quantum Chemical Calculation of 3-(4,5-Dibenzyldithio-1,3-dithiol-2-ylidene)naphthopyranone |
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| Zhu, Yulan , Xia, Ke , Zhou, Xinxin , Cao, Li , Lu, Mingzhu , Wang, Kun.Synthesis, Properties and Quantum Chemical Calculation of 3-(4,5-Dibenzyldithio-1,3-dithiol-2-ylidene)naphthopyranone[J].Chinese Journal of Organic Chemistry,2012(4):714-718. | |
| Authors: | Zhu Yulan Xia Ke Zhou Xinxin Cao Li Lu Mingzhu Wang Kun |
| Institution: | Zhu,Yulan,a,b Xia,Kea Zhou,Xinxina,c Cao,Lia,b Lu,Mingzhua Wang,Kunb(aJiangsu Key Laboratory for Chemistry of Low-dimensional Materials,School of Chemistry and Chemical Engineering,Huaiyin Normal University,Huai’an 223300)(bSchool of Chemistry,Northeast Normal University,Changchun 130024)(cSchool of Biological and Chemical Engineering,Jiangsu Food Science College,Huai′an 223003) |
| Abstract: | 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. |
| Keywords: | synthesis charge transfer absorption spectra fluorescent property density functional theory |
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