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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (15): 1833-1839. 上一篇    下一篇

研究论文

双二(吡唑)烷四齿桥联配体的合成、晶体结构及量化计算

王建忠1, 王欣羽1, 张财顺1, 孙萌涛2, 邢永恒*,1   

  1. (1辽宁师范大学化学化工学院 大连 116029)
    (2中国科学院物理研究所 北京 100080)
  • 投稿日期:2010-09-04 修回日期:2011-01-05 发布日期:2011-03-29
  • 通讯作者: 邢永恒 E-mail:xingyongheng@lnnu.edu.cn
  • 基金资助:

    刚柔多羧酸稀土聚吡唑硼酸盐配合物分子设计、组装、结构调控及荧光信号传导机制

Synthesis, Structures and Quantum Chemistry Study on the Multidentate Ligands of Pyrazole

Wang Jianzhong1; Wang Xinyu1; Zhang Caishun1; Sun Mengtao2; Xing Yongheng*,1   

  1. (1 College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029)
    (2 Institute of Physics, Chinese Academy of Sciences, Beijing 100080)
  • Received:2010-09-04 Revised:2011-01-05 Published:2011-03-29

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1077

被引次数

15

以四溴乙烷、吡唑及4-碘吡唑为原料在KOH-DMSO体系中合成了3种双二(吡唑)烷四齿桥联配体: 1,1,2,2-四(吡唑)乙烷(1)、1,1,2,2-四(4-硝基吡唑)乙烷(2)和1,1,2,2-四(4-碘吡唑)乙烷(3), 通过元素分析、红外光谱、1H NMR、13C NMR谱表征了它们的结构. 用X-射线单晶衍射法测试了化合物2以及不同分子构型的3-1和3-2的晶体结构. 用Gaussian09量子化学程序包, 采用密度泛函理论(DFT)中的B3LYP方法, 对化合物2, 3-1, 3-2的分子结构进行全参数优化计算, 研究了3个化合物的稳定性、电荷分布. 将量子化学计算结果与单晶衍射实验结果进行了对比分析, 发现二者具有相当高的一致性.

关键词: 吡唑, 双二(吡唑)烷, 四齿桥联, 晶体结构, 量化计算

Three kinds of bis(pyrazol-1-yl)alkane derivatives were synthesized by the reaction of tetrabromoethane, pyrazole and 4-iodo-1H-pyrazole in the KOH-DMSO system: 1,1,2,2-tetra(1H-pyrazol-1-yl)ethane (1), 1,1,2,2-tetrakis(4-nitro-1H-pyrazol-1-yl)ethane (2), 1,1,2,2-tetrakis(4-iodo-1H-pyrazol-1-yl)ethane (3). The compounds were characterized by elemental analysis, IR spectrum, 1H NMR and 13C NMR, and the crystal structures of compounds 2, 3-1, 3-2 were characterized by the X-ray diffraction technology (the compounds 3-1 and 3-2 are two different crystal structures of compound 3). Furthermore, with the Gaussian09 quantum chemistry package, the stabilities and charge distribution of the compounds were studied by the B3LYP method of density functional theory. By comparing the results between quantum calculation and X-ray diffraction, we found that they are fairly consistent.

Key words: pyrazole, poly(pyrazol-1-yl)alkane, quadridentate bridging linker, crystal structure, quantum calculation

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