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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (12): 1916-1920. 上一篇    下一篇

研究论文

9-（4，5-二硫甲基-1，3-二硫杂环戊烯-2甲叉基）蒽-10（9H）-酮的合成及量子化学计算

朱玉兰;阚玉和;林元奎;潘万经;苏忠民;崔享波   

  1. 淮阴师范学院化学系;延边大学理工学院化学系;东北师范大学化学学院功能 材料化学研究所
  • 发布日期:2003-12-15

Synthesis of 9-(4,5-Bis-(metylthio)-1,3-dithiol-2-ylidene) anthracen-10(9H)-one and Its Quantum Chemical Calculation

Zhu Yulan;Kan Yuhe;Lin Yuankui;Pan Wanlong;Su Zhongmin;Cui Hengbo   

  1. Department of Chemistry, Huaiyin Teachers College;Department of Chemistry, Science and Enineering College, Yanbian University;Institute of Functional Material Chemistry, Northeast Normal University
  • Published:2003-12-15

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2

设计合成了一种新的具有D-π-A结构的有机分子，9-（4，5-二硫甲基-1，3- 二硫杂环戊烯-2-甲叉基）蒽-10（9H）-酮（C_(19)H_(14)OS_4）。以~1H NMR， FTIR，元素分析和UV-vis进行了表征。运用Gaussian 98量子化学程序包，采用 B3LYP密度泛函（DFT）的方法，在6-31G（d）水平上对分子的几何构型进行了优化 ，在优化的基础上用TDDFT的方法计算了化合物的电了防染印花谱，计算值与实验 值基本吻合，用TDHF的方法计算了它的二阶非线性光学系数，与蒽醌相比，其第一 超给化率β较大，为12.03 * 10~(-30)esu。

关键词: 蒽醌 P, 电子光谱学, 环戊烯 P, 硫杂环化合物, 蒽酮 P, 质子磁共振谱法, 元素分析, 紫外分光光度法, 非线性光学

9-(4, 5-Bis-( metylthio)-l, 3-dithiol-2-ylidene) anthracen-10 (9H)- one ( C_(19) H_(14) OS_4 ) has been synthesized. The molecular structure was identified and characterized by ~1H NMR, FTIR, UV-vis and elemental analysis. The electrochemical properties of C_(19) H_(44) OS_4 have been studied by cyclic voltammetiy. The electronic spectrum of C_(19)H_(14)OS_4 was studied by using TDDFT method on the basis of the optimized geometries with B3LYP method. The obtained results are consistent with those of the experiment in general. The nonlinear second-order optical susceptibilities of the molecule were calculated by TDHF method, which are larger than that of anthraquinone with β value of 12.03 * 10~(-30) esu.

Key words: ANTHRAQUINONE P, ELECTRON SPECTROSCOPY, CYCLOPENTENE P, SULFUR HETEROCYCLICS COMPOUNDS, ANTHRONE P, 1HNMR, ELEMENTAL ANALYSIS, UV, NON LINEAR OPTICS

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