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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (13): 1261-1266. 上一篇    下一篇

研究论文

基于吡啶-4-甲酸构筑的二维Cu(II)配位聚合物及其密度泛函研究

唐龙1，吴亚盘1，付峰*,1，王文亮2，廉园园1，虎飞1，白爱明1   

  1. (1延安大学化学与化工学院 陕西省化学反应工程重点实验室 延安 716000)
    (2陕西师范大学化学与材料科学学院 西安 710062)
  • 投稿日期:2009-11-13 修回日期:2010-01-28 发布日期:2010-03-10
  • 通讯作者: 付峰 E-mail:yadxgncl@126.com

One 2D Cu(II) Complex based on 4-Pyridinecarboxylic Acid and Density Functional Theory

Tang Long1 Wu Yapan1 Fu Feng*,1 Wang Wenliang2 Lian Yuanyuan1 Hu Fei1 Bai Aiming1   

  1. (1 Department of Chemistry and Chemical Engineering, Yanan University, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yanan 716000)
    (2 School of Chemistry and Materials Science, Shaanxi Normal University, Xi′an 710062)
  • Received:2009-11-13 Revised:2010-01-28 Published:2010-03-10
  • Contact: FU Feng E-mail:yadxgncl@126.com

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采用上下层扩散法合成了一种新型配合物 [Cu(IN)2(CH3OH)2](1) (HIN＝吡啶-4-甲酸), 通过X射线单晶衍射测定了晶体结构, 并用元素分析、红外光谱、热分析、磁学性质等技术对其进行了表征. 配合物1属单斜晶系, 空间群C2; 晶胞参数为: a＝0.947(3) nm, b＝1.333(3) nm, c＝0.746(18) nm, β＝128.25(5)°, Z＝2, V＝0.740(3) nm3, Mr＝371.83, Dc＝1.669 Mg•m－3, μ＝1.510 mm－1, F(000)＝382, 最终偏离因子R1＝0.0751, wR2＝0.1468. 配合物 1 的中心原子Cu(II)与4个吡啶-4-甲酸根及2个甲醇分子配位, 形成具有畸变八面体的几何构型; 吡啶-4-甲酸配体采用桥联模式连接Cu(II)原子形成二维(4,4)层状结构; 进而籍层间C—H…O氢键作用拓展为具有二重穿插的α-Po拓扑网络的三维超分子结构. 此外, 利用B3LYP方法, 在6-31G(d)基组水平上对化合物1进行几何构型优化, 在此基础上, 采用对称性破损(BS)方法研究了配合物的磁性, 计算结果表明配合物1具有弱的反铁磁相互作用.

关键词: 吡啶-4-甲酸, 晶体结构, 氢键, 磁学性质, 密度泛函理论

A novel coordination compound [Cu(IN)2(CH3OH)2](1)(HIN＝4-pyridinecarboxylic acid) has been synthesized by the layer method. The structure was characterized by means of elemental analysis, IR spectroscopy, TGA analyses, magnetic properties, and single-crystal X-ray diffraction. The complex 1 crystallize in monoclinic system, space group C2. Crystal data of 1: a＝0.947(3) nm, b＝1.333(3) nm, c＝0.746(18) nm, β＝128.25(5)°, Z＝2, V＝0.740(3) nm3, Mr＝371.83, Dc＝1.669 Mg•m－3, μ＝1.510 mm－1 , F(000)＝382. The final R1 and wR2 are 0.0751 and 0.1468. The central Cu(II) ion of the complex 1 is in slightly distorted octahedron geometry coordinated by four 4-pyridinecarboxylic acid radical and two methanol molecules; the Cu(II) ions are linked by IN ligand into a two-dimensional (4,4)-net structure; furthermore the adjacent 2D layer assembled into a three-dimensional two-folded interpenetration α-Po net frameworks via the weak C—H…O hydrogen bonded interaction. At the same time, the experimental structure was optimized and the magnetic coupling behavior of 1 was studied using the Broken Symmetry (BS) methods.

Key words: 4-pyridinecarboxylic acid, crystal structure, hydrogen bond, magnetic properties, density functional theory