| Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn（dafo）2（H2O）2]（NO3）2 |
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| 引用本文： | 张荣兰,赵建社,高新,史启祯,何水样.Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn（dafo）2（H2O）2]（NO3）2[J].中国化学,2004,22(8):837-840. |
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| 作者姓名： | 张荣兰 赵建社 高新 史启祯 何水样 |
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| 作者单位： | Shaanxi Key Laboratory of Physico-Inorganic Chemistry，Department of Chemistry，Northwest University，Xi'an，Shaanxi 710069，China，Shaanxi Key Laboratory of Physico-Inorganic Chemistry，Department of Chemistry，Northwest University，Xi'an，Shaanxi 710069，China，Department of Chemical Engineering and Technology，College of Chemical Engineering，Northwest University，Xi'an，Shaanxi 710069，China，Shaanxi Key Laboratory of Physico-Inorganic Chemistry，Department of Chemistry，Northwest University，Xi'an，Shaanxi 710069，China，Shaanxi Key Laboratory of Physico-Inorganic Chemistry，Department of Chemistry，Northwest University，Xi'an，Shaanxi 710069，China |
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| 基金项目： | Project supported by the Major State Basic Research Development Program (No. 2003CB214606)，the National Natural Science Foundation of
China (No. 20371039) and the Key Laboratory Research and Establish Program of Shaanxi Education Section (No. 03JS006) |
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| 摘 要： | Introduction Molecular recognition and molecular self-assemblycarried out by cooperation of the weak interactions(electrostatic reaction, hydrogen bonds, van der Waalsforce, short-range repulsive force, etc) are the commonphenomena in nature. In recent years, the research onsupramolecular complex has been a crossing focus ofseveral subjects such as chemistry, physics, biology,material and information.1 Supramolecular complex hasa wide application foreground in material, catalysis,conductor,…
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| 关 键 词： | 晶体结构 热分析 一维链状配合物 锌配合物 量子计算 |
Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn(dafo)_2(H2O)_2](NO_3)_2 |
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| ZHANG,Rong-Lana ZHAO,Jian-She,a GAO,Xinb SHI,Qi-Zhena HE,Shui-Yanga aShaanxi Key Laboratory of Physico-Inorganic Chemistry.Crystal Structure, Thermal Analysis and Theoretical Calculation of a One-dimensional Chain Complex [Zn(dafo)_2(H2O)_2](NO_3)_2[J].Chinese Journal of Chemistry,2004,22(8):837-840. |
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| Authors: | ZHANG Rong-Lana ZHAO Jian-She a GAO Xinb SHI Qi-Zhena HE Shui-Yanga aShaanxi Key Laboratory of Physico-Inorganic Chemistry |
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| Institution: | ZHANG,Rong-Lana ZHAO,Jian-She*,a GAO,Xinb SHI,Qi-Zhena HE,Shui-Yanga aShaanxi Key Laboratory of Physico-Inorganic Chemistry,Department of Chemistry,Northwest University,Xi'an,Shaanxi 710069,China b Department of Chemical Engineering and Technology,College of Chemical Engineering,Northwest University,Xi'an,Shaanxi 710069,China |
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| Abstract: | A novel one‐dimensional chain complex Zn(dafo)2(H2O)2](NO3)2 was obtained when we tried synthesizing a mixed ligand supramolecular compound of Zinc(II) with dafo and o‐phthalic acid. Its structure was determined by single‐crystal X‐ray diffraction analysis. The crystal belongs to triclinic system, P‐1 space group. The crystallographic data: a=0.6989(4) nm, b=0.8281(5) nm, c=1.0231(5) nm, α=94.934(5)°, β=91.366(7)°, γ=99.820(7)°, V=0.5809(5) nm3, Z= 1, F(000)=300, Mr=589.78, Dc=1.686 g/cm3, μ(Mo Kα)=1.130 mm?1, R1=0.0521, wR2=0.1096. The analysis of the crystal structure indicates that the compound has a one‐dimensional chain structure which is formed by hydrogen bonds. The constitutes of the title complex were proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experimentation, the complex was calculated by DFT‐B3LW/LANL2DZ in Gaussian‐98w also. |
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| Keywords: | one-dimensional chain structure zinc(II) complex crystal structure thermal analysis theoretical calculation |
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