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首页> 外文期刊>Journal of Molecular Structure >A zero dimensional hybrid organic- inorganic perovskite CuCl4 based: Synthesis, crystal structure, vibrational, optical properties, DFT and TDFT calculations, dielectric properties and biological activity
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A zero dimensional hybrid organic- inorganic perovskite CuCl4 based: Synthesis, crystal structure, vibrational, optical properties, DFT and TDFT calculations, dielectric properties and biological activity

机译：基于零尺寸杂种有机无机钙钛矿CuCl4：合成，晶体结构，振动，光学性质，DFT和TDFT计算，介电性能和生物活性

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The paper reports the preparation and structural characterization of a new complex (C6H16N2)[CuCl4] grown by slow evaporation technique in aqueous solution and characterized by X-ray diffraction, spectroscopy measurement, DTA-TG analysis, and photoluminescence properties. The crystal structure determination shows that the title compound crystallizes in the C 2/c space group of the monoclinic system. The unit cell dimensions at T=150K are as follows: a = 14.500(5) angstrom, b = 14.619(5) angstrom, c = 5.9173(17) angstrom, beta = 107.419(11) degrees, V = 1196.8(7) angstrom(3) and Z = 4. The atomic arrangement can be described by thick layers of inorganic entities, made up from CuCl4 anions, developed parallel to the (a, c) planes at y = 0 and 1/ 2. The organic cations are anchored onto successive layers and connect them via N-H center dot center dot center dot Cl hydrogen bonds, to form an infinite three dimensional network. In addition, the nature and proportion of contacts in the crystal packing were studied by the Hirshfeld surfaces. The vibrational properties were investigated experimentally by means of IR and Raman spectroscopy and theoretically by DFT calculations. Furthermore, the UV-Visible optical absorption and photoluminescence properties were explored by experimental techniques and TDDFT calculations. Good agreement was found between theoretical and experimental results. Thermal analysis reveals the decomposition of the compound at 511 K. The bioassay results showed that the structure exhibits significant antibacterial activity. (C) 2021 Elsevier B.V. All rights reserved.
机译：本文报道了一种新型配合物（C6H16N2）[CuCl4]的制备和结构表征，该配合物在水溶液中通过缓慢蒸发技术生长，并通过X射线衍射、光谱测量、DTA-TG分析和光致发光特性进行了表征。晶体结构测定表明，标题化合物在单斜体系的C 2/C空间群中结晶。T=150K时的单位电池尺寸如下：a=14.500（5）埃，b=14.619（5）埃，c=5.9173（17）埃，β=107.419（11）度，V=1196.8（7）埃（3）和Z=4。原子排列可以用厚层的无机物来描述，这些无机物由CuCl4阴离子组成，在y=0和1/2时平行于（a，c）平面展开。有机阳离子被锚定在连续的层上，并通过N-H中心-中心-中心-中心-中心-中心-中心-氯氢键将它们连接起来，形成一个无限的三维网络。此外，通过Hirshfeld表面研究了晶体堆积中接触的性质和比例。通过红外光谱和拉曼光谱对其振动特性进行了实验研究，并通过DFT计算对其进行了理论分析。此外，通过实验技术和TDDFT计算探索了其紫外-可见光吸收和光致发光特性。理论结果与实验结果吻合良好。热分析显示该化合物在511K下分解。生物测定结果表明，该结构具有显著的抗菌活性。（c）2021爱思唯尔B.V.保留所有权利。

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