Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers

Li Xiu-Mei; Wang Zhi-Tao; Valtchev Valentin; Fang Qian-Rong; Pan Ya-Ru

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Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers

机译：两种新锌（II）配位聚合物的合成，晶体结构和NBO计算

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Two new Zn(II) coordination polymers based on bis(imidazol), namely, [Zn(hba)(2)(bib)](n)(1) and [Zn(NAA)(bib)(1.5)](n)center dot nNO(3)(-)center dot 3nH(2)O (2) (Hhba = 3-hydroxybenzoic acid, HNAA = 1-naphthyl acetic acid, bib = 1,4-bis(imidazol-1-yl)-butane) have been successfully synthesized under hydrothermal conditions. Their structures have been determined by single crystal X-ray diffraction analyses, elemental analyses, IR, TG and fluorescence spectrums. Complex 1 shows a one-dimensional zigzag chain structure. Complex 2 exhibits two-dimensional network structure. The intermolecular hydrogen bonding and pi-pi stacking interactions extend the complexes 1 and 2 into supramolecular architectures and play an important role in stabilizing complexes 1 and 2. Furthermore, complex 1 exhibits intense blue luminescence and appears to be a good candidate for novel hybrid inorganic-organic photoactive materials, while no photoluminescent response was observed for complex 2. In addition, we analyzed the Natural Bond Orbitals (NBO) of 1 and 2 using the PBE0/LANL2DZ method in the Gaussian 09 Program. The calculations showed the obvious covalent interaction between the coordinated atoms and Zn(II) ion.

机译：基于双（咪唑）的两种新的Zn（II）配位聚合物，即[Zn（HBA）（2）（2）（BiB）]（N）（1）和[Zn（Naa）（Bib）（1.5）]（n ）中心点NNO（3）（ - ）中心点3NH（2）O（2）（HHBA = 3-羟基苯甲酸，HNAA = 1-萘基乙酸，围绕1,4-双（Imidazol-1-Y1） - 在水热条件下已成功合成丁烷。它们的结构已经通过单晶X射线衍射分析，元素分析，IR，Tg和荧光光谱决定。复合体图1示出了一维之字形链结构。复杂2展示了二维网络结构。分子间氢键和PI-PI堆叠相互作用将络合物1和2延伸到超分子架构中，并在稳定络合物1和2中发挥重要作用。此外，复合物1表现出强烈的蓝色发光，似乎是新型杂交无机的良好候选者 - 无机光活性物质，同时没有观察到复合物的光致发光响应2.此外，我们在高斯09程序中使用PBE0 / LANL2DZ方法分析了1和2的天然键（NBO）。计算表明，配位原子和Zn（II）离子之间的明显共价相互作用。

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来源
《Journal of chemical crystallography》 |2020年第2期|共9页
作者
Li Xiu-Mei; Wang Zhi-Tao; Valtchev Valentin; Fang Qian-Rong; Pan Ya-Ru;
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Tonghua Normal Univ Fac Chem Tonghua 134002 Peoples R China;

Tonghua Normal Univ Fac Chem Tonghua 134002 Peoples R China;

Jilin Univ State Key Lab Inorgan Synth &

Preparat Chem Changchun 130012 Peoples R China;

Jilin Univ State Key Lab Inorgan Synth &

Preparat Chem Changchun 130012 Peoples R China;

Tonghua Normal Univ Fac Chem Tonghua 134002 Peoples R China;

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原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
Hydrothermal synthesis; Crystal structure; Zn(II) complex; Natural bond orbital; Luminescent property;

机译：水热合成;晶体结构;Zn（II）复合物;天然键轨道;发光物质;

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1. Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers [J] . Li Xiu-Mei, Wang Zhi-Tao, Valtchev Valentin, Journal of chemical crystallography . 2020,第2期

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5. I. THE SYNTHESES, SOLUTION BEHAVIOR, CRYSTAL STRUCTURES AND MAGNETIC PROPERTIES OF SOME IMIDAZOLATE BRIDGED COPPER(II) COMPLEXES. II. THE CRYSTAL STRUCTURE AND MAGNETIC PROPERTIES OF A TRICOPPER(II) CLUSTER CONTAINING A TRIPLY BRIDGING CARBONATE GROUP. [D] . KOLKS, GARY ARNOLD. 1980

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6. Syntheses and crystal structures of the one-dimensional coordination polymers formed by Ni(cyclam)2+ cations and 13-bis(3-carboxypropyl)tetramethyldisiloxane anions in different degrees of deprotonation [O] . Sergey P. Gavrish, Sergiu Shova, Maria Cazacu, 2020

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7. Syntheses, Crystal Structures, and Luminescent Properties of Three Novel Zinc Coordination Polymers with Tetrazolyl Ligands [O] . -1

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8. Inorganic Coordination Polymers. Part XIX. Steric Effects of Hydrocarbon Side Groups on the Structure and Properties of Zinc(II),Cobalt(II),Manganese(II),Nickel(II) and Copper(II) Bis(Phosphinates). [R] . gillman, h. d. eichelberger, j. l. 1975

机译：无机配位聚合物。第十九部分。烃侧基的立体效应对锌（II），钴（II），锰（II），镍（II）和铜（II）双（次膦酸盐）的结构和性质的影响。

Syntheses, Crystal Structures and NBO Calculation of Two New Zinc(II) Coordination Polymers

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