| 基于刚性配体的一种铜(Ⅱ)配合物的合成、表征、晶体结构及DFT计算(英文) | |
| A Coordination Compound of Copper(Ⅱ) with Rigid Ligand: Synthesis, Characterization, Crystal Structure, and DFT Calculations | |
| 摘要: 利用二价铜盐和刚性多齿配体Hdpdapt合成了一种配位化合物[Cu(dpdapt)(cro)]·CH3OH (1)(Hdpdapt=N，N′-di(2-pyridyl)-2，4-diamino-6-pheny-1，3，5-triazine，Hcro=CH2=C(Me)COOH)。用X-射线单晶衍射测定了该配合物的晶体结构：配合物属单斜晶系，P21/n空间群，通过反向平行的二聚体进一步组装成一维超分子链。此外，还测定了该配合物的热重性质。使用密度泛函理论(DFT)中的B3LYP方法对配合物1的几何参数进行优化，并解释其配位性质。通过B3LYP理论中NBO对配合物1和配体Hdpdapt的电子结构的分析，证实了配合物中的协同效应。 | |
| 关键词: 铜配合物 刚性多齿配体 合成方法 反平行二聚体 DFT计算 | |
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| Abstract: A coordination compound based on copper(Ⅱ) and rigid multitopic ligands [Cu(dpdapt)(cro)]·CH3OH (1) (Hdpdapt=N,N′-di(2-pyridyl)-2,4-diamino-6-pheny-1,3,5-triazine, Hcro= CH2=C(Me)COOH), has been synthesized and characterized through single-crystal X-ray diffraction. Compound 1 crystallized in the space group P21/n and possessed antiparallel dimer motif, which further assembled into a 1D supramolecular chain. In addition, TGA have also been studied. The geometry parameters of complex 1 have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex 1 and free Hdpdapt ligand have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory which verifies that the synergistic effect have been occurred in the compound. CCDC: 873304. | |
| Keywords: coordination compound of copper rigid multitopic ligands synthesis method antiparallel dimer DFT calculations | |
| 摘要点击次数: 1958 | |
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| 王友松,王萃娟,张亚军,邱光美,黄 帅,周先礼,王尧宇.基于刚性配体的一种铜(Ⅱ)配合物的合成、表征、晶体结构及DFT计算(英文)[J].无机化学学报,2013,29(1):127-132. | |
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