| 基于顺丁烯二酸和N,N螯合配体构筑的两个新型三维氢键型超分子体系: 结构、磁性质与理论化学研究 |
| |
| 引用本文： | 唐龙a,b 付峰b 王文亮,a 李东升,b,c 吴亚盘b 高晓明b 杨晓刚b.基于顺丁烯二酸和N,N螯合配体构筑的两个新型三维氢键型超分子体系: 结构、磁性质与理论化学研究[J].中国化学,2009,27(2):273-280. |
| |
| 作者姓名： | 唐龙a b 付峰b 王文亮 a 李东升 b c 吴亚盘b 高晓明b 杨晓刚b |
| |
| 作者单位： | a陕西师范大学化学与材料科学学院，中国 西安710062 ;b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，中国 延安 716000 ;c三峡大学机械与材料学院，中国 宜昌443002 ; |
| |
| 摘 要： | 通过调变辅助配体，设计合成了两个新的Cu(II)化合物Cu(mal)(tap)(H2O)]n(1) 和 Cu2(mal)2(bpym)2(H2O)2]·2H2O(2) (其中H2mal =顺丁烯二酸， tap=1,4,5,8-四氮杂菲，bpym=2,2′-联嘧啶)，并用X-射线单晶衍射技术对其进行了结构表征。化合物1是一维弓背状配位聚合链通过氢键和π–π 堆积作用拓展形成的三维超分子体系；化合物2 展现一个具有六连接α-Po(46)拓扑的3D→3D二重穿插结构。此外根据晶体结构，利用Gaussian 03W中的DFT方法对化合物1和2进行几何构型优化，同时，用DFT-BS方法研究了两个化合物的磁性，结果表明计算结果与实验结果吻合，它们均具有弱的反铁磁相互作用。
|
| 关 键 词： | Cu(II)化合物 氢键 磁性 理论研究 |
| 收稿时间： | 2008-6-26 |
| 修稿时间： | 2008-7-29 |
Two Novel 3D Hydrogen‐bonded Architectures Constructed from Maleic Acid and N‐donor Ligands: Structures,Magnetic Properties and Theoretical Studies |
| |
| Long TANG,Feng FU,Wenliang WANG,Dongsheng LI,Yapan WU,Xiaoming GAO,Xiaogang YANG.Two Novel 3D Hydrogen‐bonded Architectures Constructed from Maleic Acid and N‐donor Ligands: Structures,Magnetic Properties and Theoretical Studies[J].Chinese Journal of Chemistry,2009,27(2):273-280. |
| |
| Authors: | Long TANG Feng FU Wenliang WANG Dongsheng LI Yapan WU Xiaoming GAO Xiaogang YANG |
| |
| Institution: | 1. Department of Chemistry and Materials Science, Shaanxi Normal University, Xi'an, Shaanxi 710062, China;2. Shaanxi Key Laboratory of Chemical Reaction Engineering, Department of Chemistry and Chemical Engineering, Yan'an University, Yan'an, Shaanxi 716000, China;3. Tel.: 0086‐029‐85308442;4. Fax: 0086‐029‐85307774.;5. College of Mechanical & Material Engineering, Three Gorges University, Yichang, Hubei 443002, China |
| |
| Abstract: | By changing auxiliary ligands, two new Cu(II) complexes, Cu(mal)(tap)(H2O)]n ( 1 ) and Cu2(mal)2(bpym)2(H2O)2]·2H2O ( 2 ) (mal=maleate, tap=1,4,5,8‐tetraazaphenanthrene, bpym=2,2′‐bipyrimidine), have been synthesized and structurally characterized by X‐ray single‐crystal diffraction. Complex 1 shows a 1D arch‐shaped coordination polymer chain, further, the dimensionality is extended to a 3D supramolecular architecture through hydrogen‐bonding and aromatic π‐π stacking interactions. Complex 2 features a 2‐fold interpenetrated 3D→3D supramolecular architecture with 6‐connected α‐Po (46) topology. According to the crystal structures, the full geometry optimizations of complexes 1 and 2 were carried out by using hybrid DFT methods at B3LYP/6‐31G(d) level. Meantime, the DFT‐BS approach was applied to study the magnetic coupling behavior for the two complexes, and the result reveals that the calculated exchange coupling constants J were in good agreement with the experimental data. Both 1 and 2 showed almost the same antiferromagnetic behavior. |
| |
| Keywords: | Cu(II) complex hydrogen‐bonding magnetic property theoretical study |
|
| 点击此处可从《中国化学》浏览原始摘要信息 |
| 点击此处可从《中国化学》下载免费的PDF全文 |
|
