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首页> 外文期刊>RSC Advances >Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties
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Exploring weak intermolecular interactions in thiocyanate-bonded Zn(ii) and Cd(ii) complexes with methylimidazole: crystal structures, Hirshfeld surface analysis and luminescence properties

机译：用甲基咪唑：晶体结构，HIRSHFELD表面分析和发光性能探索硫氰酸酯键合Zn（II）和CD（II）复合物的弱分子相互作用

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摘要

Four new thiocyanate-Zn(ii) and -Cd(ii) complexes with 1-methylimidazole (1-MeIm) and 2-methylimidazole (2-MeIm), namely, Zn(1-MeIm)(2)(SCN)(2) (1), Zn(2-MeIm)(2)(SCN)(2) (2), Cd(1-MeIm)(4)(SCN)(2) (3) and polymeric [Cd(2-MeIm)(2)(SCN)(2)](n) (4), have been synthesized and characterized by IR, Raman and UV-Vis spectroscopy. The thermal behavior for all complexes was evaluated by thermo-gravimetric analysis and differential thermal analysis. The crystal structures of complexes 1-4 were solved by single-crystal X-ray diffraction methods. A study of intermolecular interactions in the solid state compounds revealed that molecules are linked by weak N-HS and C-HS hydrogen bonds and also by C-H interaction in the case of structures 2-4, which are responsible for the formation and stability of the molecular assemblies. Hirshfeld surfaces and 2D-fingerprint plots allowed us to visualize the intermolecular contacts and their relative contributions to the total surface for each compound. A comparative analysis against similar halogen-bonded complexes was carried out to investigate the tendency of inter-molecular interactions to form contacts in crystals by using the enrichment ratio descriptor. The emission spectra of the free imidazole derivatives and their Zn(ii) and Cd(ii) complexes were recorded in acetonitrile solutions. The emissions observed in the spectra of complexes were ascribed to the intra-ligand transitions and ligand-to-metal charge transfer and we have observed an interesting correlation between the fluorescence intensities and C-H interactions.
机译：具有1-甲基咪唑（1-甲基咪唑（1-Meim）和2-甲基咪唑（2-甲基咪唑（2-甲基），即Zn（1-Meim）（2）（2）（SCN）（2）（2）（2 ）（1），Zn（2-Meim）（2）（2）（2）（2），Cd（1-MeIM）（4）（4）（SCN）（2）（3）和聚合物[CD（2-Meim ）（2）（2）（2）]（n）（4）已被IR，拉曼和UV-Vis光谱合成并表征。通过热重分析和差分热分析评估所有复合物的热行为。通过单晶X射线衍射方法解决络合物1-4的晶体结构。对固态化合物中的分子间相互作用的研究显示，分子通过弱N-HS和C-HS氢键连接，并且在结构2-4的情况下，CH相互作用是负责形成和稳定性的分子组合物。 Hirshfeld表面和2D指纹图允许我们可视化分子间触点及其对每个化合物的总表面的相对贡献。进行对比较分析与类似卤素键合复合物的对比分析，以研究通过使用富集比描述符在晶体中形成触点的间分子相互作用的趋势。在乙腈溶液中记录了游离咪唑衍生物及其Zn（II）和CD（II）络合物的发射光谱。在复合物的光谱中观察到的排放均归因于α内 - 旋转体转变和配体 - 金属电荷转移，并且我们观察到荧光强度和C-H相互作用之间有趣的相关性。

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  • 来源
    《RSC Advances》 |2018年第42期|共12页
  • 作者

    Di Santo Alejandro; Perez Hiram; Echeverria Gustavo A.; Piro Oscar E.; Iglesias Rodrigo A.; Carbonio Raul E.; Ben Altabef Aida; Gil Diego M.;

  • 作者单位

    Univ Nacl Tucuman INQUINOA Inst Quim Fis Fac Bioquim Quim &

    Farm CONICET San Lorenzo 456 T4000CAN San Miguel De Tucuman Tucuman Argentina;

    Univ La Habana Fac Quim Dept Quim Gen &

    Inorgan Havana 10400 Cuba;

    Univ Nacl La Plata Dept Fis Fac Ciencias Exactas CC 1900 La Plata Buenos Aires Argentina;

    Univ Nacl La Plata Dept Fis Fac Ciencias Exactas CC 1900 La Plata Buenos Aires Argentina;

    Univ Nacl Cordoba Fac Ciencias Quim Dept Fis Quim INFIQC CONICET Ciudad Univ X5000HUA Cordoba Argentina;

    Univ Nacl Cordoba Fac Ciencias Quim Dept Fis Quim INFIQC CONICET Ciudad Univ X5000HUA Cordoba Argentina;

    Univ Nacl Tucuman INQUINOA Inst Quim Fis Fac Bioquim Quim &

    Farm CONICET San Lorenzo 456 T4000CAN San Miguel De Tucuman Tucuman Argentina;

    Univ Nacl Tucuman INQUINOA Inst Quim Fis Fac Bioquim Quim &

    Farm CONICET San Lorenzo 456 T4000CAN San Miguel De Tucuman Tucuman Argentina;

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