高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

蝎型钒氧配合物的合成、结构及量子化学研究

邢永恒1, 孙政2, 葛茂发2, 白凤英1, 牛淑云1, 杨光第3, 叶玲3   

  1. 1. 辽宁师范大学化学化工学院, 大连 116029;
    2. 中国科学院化学研究所, 北京 100080;
    3. 吉林大学超分结构与材料教育部重点实验室, 长春 130023
  • 收稿日期:2005-06-02 修回日期:1900-01-01 出版日期:2006-06-10 发布日期:2006-06-10
  • 通讯作者: 邢永恒

Synthesis, Crystal Structures and Quantum Chemistry Study of Scorpionates Oxovadium Complexes

XING Yong-Heng1*, SUN Zheng2, GE Mao-Fa2, BAI Feng-Ying1, NIU Shu-Yun1, YANG Guang-Di3, YE Ling3   

  1. 1. College of Chemistry and Chemical Engineeing, Liaoning Normal University,
    Dalian 116029, China;
    2. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 3. Key Laboratory for supramolecular Structure and Materials of Ministry of
    Education, Jilin University, Changchun 130023, China
  • Received:2005-06-02 Revised:1900-01-01 Online:2006-06-10 Published:2006-06-10
  • Contact: XING Yong-Heng

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被引次数

8

摘要： 设计合成了两种新型的以聚类吡唑硼酸盐为配体的钒氧配合物VO(acac)[HB(pz)3](1)和VO(acac)[HB(3,5-Me2pz)3]·CH3CN(2). 运用元素分析、 红外光谱和紫外光谱对所合成的配合物进行了表征, 并用X射线衍射测定了它们的晶体结构. 同时, 采用量子化学的HartreeFock方法和自然轨道分析方法(NBO), 使用3-21G*(6d, 7f)基组计算得到了两个分子体系的分子轨道、原子电荷以及键级, 并对其结构进行了分析.

关键词: 钒配合物； 聚吡唑硼酸盐； 晶体结构； 量子化学； 生物活性

Abstract: Two new complexes of VO(acac)[HB(pz)3](1) and VO(acac)[HB(3,5-Me2pz)3]·CH3CN(2) were synthesized by using tripyrazolylborate ligand. Both complexes were characterized by element analysis, IR spectra, UV-Vis spectra and their crystal structures were determined by X-ray diffraction. The electronic structure and the bonding characters of the two complexes were calculated with ab initio and Natural Bonding Orbital analysis.

Key words: Vanadium complexes, Polypyrazolylborate, Crystal structure, Quantum chemistry, Bioactivity

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