高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (6): 1250.

• 研究论文 • 上一篇    下一篇

草酸根桥联双核配合物[Cd2(phen)2OX(NO3)2(H2O)2]合成、结构及态密度分析

张教强1,严彪2,马海霞2   

  1. 1. 西北工业大学理学院应用化学系,  空间应用物理与化学教育部重点实验室,   西安  710072;
    2. 西北大学化工学院,   陕西省物理无机化学重点实验室,  西安 710069
  • 收稿日期:2010-09-13 修回日期:2011-03-09 出版日期:2011-06-10 发布日期:2011-05-10
  • 通讯作者: 张教强;马海霞 E-mail:zhangjq@nwpu.edu.cn;mahx@nwu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:  21073141)资助.

Synthesis, Structures and Density of State of Oxalate-bridged Dinuclear Cd(Ⅱ) Complex: [Cd2(phen)2ox(NO3)2 (H2O)2]

ZHANG Jiao-Qiang1*, YAN Biao2, MA Hai-Xia2*   

  1. 1. Key Laboratory of Applied Physics and Chemistry in Space, Ministry of Education,  Department of Applied Chemistry, School of Science,  Northwestern Polytechnical University, Xi’an 710072, China;
    2. Shaanxi Key Laboratory of Physico\|Inorganic Chemistry, College of Chemical Engineering, Northwest University, Xi’an 710069, China

  • Received:2010-09-13 Revised:2011-03-09 Online:2011-06-10 Published:2011-05-10
  • Contact: ZHANG Jiao-Qiang;MA Hai-Xia E-mail:zhangjq@nwpu.edu.cn;mahx@nwu.edu.cn
  • Supported by:

    国家自然科学基金(批准号:  21073141)资助.

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摘要： 草酸钾(K2OX?H2O)、硝酸镉(Cd (NO3)2?4H2O)和1,10-邻菲咯啉(phen)在甲醇-水中反应合成了一种双核镉配合物[Cd2(phen)2OX(NO3)2 (H2O)2]，其结构经单晶X-射线衍射分析表征。配合物属三斜晶系， P-1空间群，晶胞参数为： a = 0.67629(14) nm， b = 1.0051(2) nm， c = 1.0527(2) nm，α = 109.19(3)°， β = 92.12(3)°， γ = 93.48(3)°， V = 0.6733(2) nm3， Z = 1， D = 2.055 g?cm-3，F(000) = 410， μ = 1.660 mm-1， R = 0.0445， wR = 0.0877。 配合物为草酸根桥联的双核镉配合物，且草酸根碳碳键中点为配合物的倒反中心，镉与OX2-、phen、 NO3-和水配位。运用晶体场理论计算其态密度， 表明NO3-和phen对配合物的性质具有重要的影响。

关键词: 双核镉配合物, 草酸根桥联, 1,10-邻菲咯啉, 晶体结构, 态密度

Abstract: A dinuclear Cd(Ⅱ) complex [Cd2(phen)2OX(NO3)2(H2O)2] was synthesized by mixing potassium oxalate(K2OX?H2O), cadmium nitrate(Cd(NO3)2?4H2O) and 1,10-phenanthroline(phen) in methanol-water solution. The structure was characterized by X-ray single-crystal diffraction analysis. It belongs to triclinic system, space group with P-1 with a = 0.67629(14) nm, b = 1.0051(2) nm, c = 1.0527(2) nm, α = 109.19(3)°, β = 92.12(3)°, γ = 93.48(3)°, V = 0.6733(2) nm3, Z = 1, D = 2.055 g?cm-3, F(000) = 410, μ = 1.660 mm-1, R = 0.0445, wR = 0.0877. The analytical results indicate that it is an oxalate-bridged dinuclear Cd(Ⅱ) complex, the midpoint of carbon-carbon bond of oxalate is the center of inversion for the complex, Cd(Ⅱ) cation coordinates with OX2-, phen, NO3- and H2O. The crystal field theory was used to calculate density of state (DOS) for the complex, analysis shows that NO3- and phen have important influence on the properties of the complex.

Key words: Dinuclear cadmium(II) complex, oxalate-bridged, 1,10-phenanthroline, crystal structure, density of state

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