高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (10): 1919.

• 研究论文 • 上一篇    下一篇

系列双磷维生素B1离子盐化合物的合成、结构及分子构象

白凤英1,3, 李晓天1, 朱广山2, 邢永恒3, 曾小庆4, 葛茂发4   

  1. 1. 吉林大学材料科学与工程学院,
    2. 无机合成与制备化学国家重点实验室, 长春 130012;
    3. 辽宁师范大学生命科学学院, 大连 116029;
    4. 中国科学院化学研究所, 北京 100080
  • 收稿日期:2009-02-25 出版日期:2009-10-10 发布日期:2009-10-10
  • 通讯作者: 李晓天, 男, 博士, 教授, 博士生导师, 主要从事材料化学研究. E-mail: xiaotianli@jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20771051)和辽宁省创新团队基金(批准号: 2007T093)资助.

Synthesis, Structure and Molecular Configuration of a Series of Ionic Salt Compounds of Pyrophosphate Ester of Thiamine

BAI Feng-Ying1,3, LI Xiao-Tian1*, ZHU Guang-Shan2, XING Yong-Heng3 , ZENG Xiao-Qing4, GE Mao-Fa4   

  1. 1. College of Material Science and Engineering,
    2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012, China;
    3. College of Life Science, Liaoning Normal University, Dalian 116029, China;
    4. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2009-02-25 Online:2009-10-10 Published:2009-10-10
  • Contact: LI Xiao-Tian. E-mail: xiaotianli@jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20771051)和辽宁省创新团队基金(批准号: 2007T093)资助.

摘要:

将Ni(ClO4)2和NH4PF6分别与硫胺素焦磷酸在甲醇体系中反应, 得到了两个新的离子盐型化合物[TPP·ClO4·H2O](1)和[TPP·PF6·CH3OH](2)(TPP为硫胺素焦磷酸酯). 通过元素分析、红外光谱及X射线衍射等方法对它们进行了表征. 结构分析表明, 它们属于离子型化合物, 而且硫胺素焦磷酸与高氯酸根, 六氟磷酸根形成了大量的氢键网络结构. 结合计算结果进一步分析了化合物的活性及电子结构特征.

关键词: 硫胺素焦磷酸酯; 氢键; 晶体结构; 量子化学计算

Abstract:

Ionic salt compounds [TPP·ClO4·H2O](1) and [TPP·PF6·CH3OH](2)(TPP as the pyrophosphate ester of thiamine) were prepared in the methanol system under room temperature, and characterized by elemental analysis, IR spectra, and single X-ray diffraction. Structural analysis shown that they are ionic compounds and there are abundant hydrogen bondings in molecular structures. On the basis of the data of quantum chemical calculation, their potential reaction activity and electronic configuration were also discussed.

Key words: Pyrophosphate ester of thiamin; Hydrogen bond; Crystal structure; Quantum chemical calculation

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