在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合...在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合物结晶属正交晶系Pbca空间群,双核零维结构,双核结构通过氢键进一步连接形成2D超分子网络结构。通过Crystal Explorer 21程序对该配合物进行了Hirshfeld表面分析。此外对配体及配合物进行了荧光分析,结果表明相比于自由配体,配合物的荧光显著增强。通过Gaussianview 5.0和Gaussian 09W计算了有机配体和配合物的前线分子轨道能量,探究了荧光增强的机理。展开更多
Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular in...Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.展开更多
以1,5?二氨基四唑?1H、氟偕二硝基乙醇为原料,在常温下通过曼尼希反应一步合成了N?(氟偕二硝基乙基)?1,5?二氨基四唑?1H。采用X?射线单晶衍射分析表征了其单晶结构,表明其属于斜方晶系,空间群Pca2_1,173 K下的晶体密度为1.77 g·cm^...以1,5?二氨基四唑?1H、氟偕二硝基乙醇为原料,在常温下通过曼尼希反应一步合成了N?(氟偕二硝基乙基)?1,5?二氨基四唑?1H。采用X?射线单晶衍射分析表征了其单晶结构,表明其属于斜方晶系,空间群Pca2_1,173 K下的晶体密度为1.77 g·cm^(-3);采用Hirshfeld表面对晶体中各种作用进行了分析,晶体内占主导地位的分子间相互作用及其分布为(R为比例缩写):R_(O···H/H···O)=27.0%,R_(N···H/H···N)=21.5%,R_(F···O/O···F/F···H/H···F/N···F/F···N)=15.9%,主要为氢键及卤键作用;采用热重及差示扫描量热分析(TG?DSC)研究了其热稳定性,5℃·min^(-1)升温速率下,只有一个尖锐的分解峰温177.32℃,质量损失为92.53%,化合物分解较完全;用Kissinger法与Ozawa法分别计算了其活化能E_K=213.228 k J·mol^(-1),E_O=209.984 k J·mol^(-1)。采用场发射?扫描电镜(FE?SEM)观察了产物的微观形貌,其具有类似空间网状的多孔结构。展开更多
A highly efficient fluorescence material dinuclear zinc polymer [Zn2（mhbd）2（dca）2]n （1, Hmhbd is 3-methoxy-2-hydroxybenzaldehyde, dca is N（CN）2？） has been synthesized under room temperature and structurally c...A highly efficient fluorescence material dinuclear zinc polymer [Zn2（mhbd）2（dca）2]n （1, Hmhbd is 3-methoxy-2-hydroxybenzaldehyde, dca is N（CN）2？） has been synthesized under room temperature and structurally characterized by elemental analysis, IR, and single-crystal X-ray diffraction. The structure belongs to the triclinic system, space group P with a = 8.475（1）, b = 9.595（1）, c = 15.001（1） A, α = 86.84（1）, β = 81.10（1）, γ = 68.78（1）°, Mr = 565.15, V = 1123.5（1） ？3, Dc = 1.671 g？cm–3, F（000） = 568, μ = 2.185 mm–1, R = 0.0451, and wR = 0.1297. 1 is a dinuclear zinc complex which further constructs a 1D chain through double μ1,5-dca bridge. Luminescent property and Hirshfeld surface analysis of 1 have been studied. The result indicates that the fluorescence intensity of complex 1 is forty-one times the fluorescence intensity of Hmhbd ligand.展开更多
文摘在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl_(2)为金属源,成功合成了一例锌配合物[Zn_2(Hbppc)(bppc)Cl_(3)]·0.5H_(2)O。通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征。X射线单晶衍射表明此配合物结晶属正交晶系Pbca空间群,双核零维结构,双核结构通过氢键进一步连接形成2D超分子网络结构。通过Crystal Explorer 21程序对该配合物进行了Hirshfeld表面分析。此外对配体及配合物进行了荧光分析,结果表明相比于自由配体,配合物的荧光显著增强。通过Gaussianview 5.0和Gaussian 09W计算了有机配体和配合物的前线分子轨道能量,探究了荧光增强的机理。
文摘Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.
文摘以1,5?二氨基四唑?1H、氟偕二硝基乙醇为原料,在常温下通过曼尼希反应一步合成了N?(氟偕二硝基乙基)?1,5?二氨基四唑?1H。采用X?射线单晶衍射分析表征了其单晶结构,表明其属于斜方晶系,空间群Pca2_1,173 K下的晶体密度为1.77 g·cm^(-3);采用Hirshfeld表面对晶体中各种作用进行了分析,晶体内占主导地位的分子间相互作用及其分布为(R为比例缩写):R_(O···H/H···O)=27.0%,R_(N···H/H···N)=21.5%,R_(F···O/O···F/F···H/H···F/N···F/F···N)=15.9%,主要为氢键及卤键作用;采用热重及差示扫描量热分析(TG?DSC)研究了其热稳定性,5℃·min^(-1)升温速率下,只有一个尖锐的分解峰温177.32℃,质量损失为92.53%,化合物分解较完全;用Kissinger法与Ozawa法分别计算了其活化能E_K=213.228 k J·mol^(-1),E_O=209.984 k J·mol^(-1)。采用场发射?扫描电镜(FE?SEM)观察了产物的微观形貌,其具有类似空间网状的多孔结构。
基金financially supported by the National Natural Science Foundation of China(Nos.51638006 and 51569008)the Natural Science Foundation of Guangxi Province(No.2015GXNSFAA139240)
文摘A highly efficient fluorescence material dinuclear zinc polymer [Zn2（mhbd）2（dca）2]n （1, Hmhbd is 3-methoxy-2-hydroxybenzaldehyde, dca is N（CN）2？） has been synthesized under room temperature and structurally characterized by elemental analysis, IR, and single-crystal X-ray diffraction. The structure belongs to the triclinic system, space group P with a = 8.475（1）, b = 9.595（1）, c = 15.001（1） A, α = 86.84（1）, β = 81.10（1）, γ = 68.78（1）°, Mr = 565.15, V = 1123.5（1） ？3, Dc = 1.671 g？cm–3, F（000） = 568, μ = 2.185 mm–1, R = 0.0451, and wR = 0.1297. 1 is a dinuclear zinc complex which further constructs a 1D chain through double μ1,5-dca bridge. Luminescent property and Hirshfeld surface analysis of 1 have been studied. The result indicates that the fluorescence intensity of complex 1 is forty-one times the fluorescence intensity of Hmhbd ligand.
基金supported by the National Natural Science Foundation of China (Grants No.51563022,21761018)the Program for Excellent Team of Scientific Research in Lanzhou Jiaotong University (Grant No.201706)~~
基金supported by the National Natural Science Foundation of China (Grant No.21968032)the Fundamental Research Funds of Central Universities-Innovation Team Cultivation Project (Grant No.31920190012)+1 种基金the Northwest Minzu University′s Double First-class and Characteristic Development Guide Special Funds-Chemistry Key Disciplines in Gansu Province (Grant No.11080316)the Teaching Quality and Reform Engineering Project of Gansu University (Grants No.2019GSSYJXSFZX01, 2019GSJXCGPY-16)
