| 两个Cd(Ⅱ)配位聚合物的合成、晶体结构及表征 |
| Syntheses, crystal structures, and characterizations of two cadmium(Ⅱ) coordination polymers |
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| 摘要: 在水热环境下，成功合成了 2 种全新的过渡金属配位聚合物{[Cd(oba)(L)2]·H2O}n (1)和[Cd(4-nph)(L)2]n (2)，其中 H2oba=4，4'-二苯醚二甲酸，4-H2nph=4-硝基邻苯二甲酸，L=2，2'-联咪唑。通过红外光谱、元素分析、单晶X射线衍射、粉末X射线衍射和热重分析对配合物结构进行了表征。单晶X射线衍射的结果显示，配合物1呈现出一维的锯齿链状结构，并借助N—H…O氢键以及π-π堆积相互作用，进一步拓展至二维网络。配合物2具有零维结构，同样通过N—H…O氢键和π-π堆积相互作用延伸形成二维网络。另外，1 和 2 在固体状态时均展现出发光的特性。此外，运用 Gaussian16 程序构建的 PBE0/LANL2DZ 方法，针对从1和2的晶体结构中提取出的“分子碎片”开展了量子化学计算。计算所得结果表明，配位原子与Cd((Ⅱ)之间存在显著的共价相互作用。 |
| 关键词: 配位聚合物 Cd(Ⅱ)配合物 晶体结构 量子化学计算 |
| 基金项目: 吉林省科技发展计划(No.JJKH20210541KJ)资助。 |
| Abstract: Two new transition-metal coordination polymers, {[Cd(oba)(L)2]·H2O}n (1) and [Cd(4-nph)(L)2]n (2) (H2oba= 4,4'-oxydibenzoic acid, 4-H2nph=4-nitrophthalic acid, L=2,2'-biimidazole), were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy, elemental analyses, single-crystal X-ray diffraction, powder X-ray diffraction, and thermogravimetric analysis. The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds and π-π stacking interactions. Meanwhile, complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds and π-π stacking interactions. In addition, both 1 and 2 exhibited luminescent properties in the solid state. Furthermore, quantum chemical calculations were carried out on the“molecular fragments”extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian16 program. The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ) ions. |
| Keywords: coordination polymer cadmium(Ⅱ) complex crystal structure quantum-chemical calculations |
| 投稿时间：2024-07-19 修订日期：2024-09-25 |
| 摘要点击次数: 66 |
| 全文下载次数: 24 |
| 李秀梅,李琳琳,刘博,潘亚茹.两个Cd(Ⅱ)配位聚合物的合成、晶体结构及表征[J].无机化学学报,2025,41(3):613-623. |
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