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Synthesis, experimental and theoretical Studies of 8-hydroxyquinolinium 3,5-dinitrobenzoate single crystal

机译:8-羟基喹啉3,5-二硝基苯甲酸酯单晶的合成,实验和理论研究

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摘要

The 8-hydroxyquinolinium 3,5-dinitrobenzoate crystals were grown using slow evaporation solution technique. The structure was confirmed by single crystal X-ray diffraction and nuclear magnetic resonance analyses. The Fourier transform infrared and Raman spectral analyses were carried out to identify the various functional groups present in the title crystal. The optical properties were investigated by means of ultraviolet-visible spectroscopy and Kurtz-Perry powder method. Thermal properties were characterized by thermogravimetry, differential thermal analysis and differential scanning calorimetry. The mechanical strength of the crystal was investigated by Vickers microhardness tester. Additionally, first-order hyperpolarizability, nuclear magnetic resonance, molecular orbitals, electronic excitation and electrostatic potential were calculated theoretically by density functional theory using Gaussian 03 program package.
机译:使用缓慢蒸发溶液技术生长8,羟基喹啉鎓3,5-二硝基苯甲酸酯晶体。通过单晶X射线衍射和核磁共振分析确认了该结构。进行傅立叶变换红外和拉曼光谱分析以鉴定标题晶体中存在的各种官能团。通过紫外可见光谱和Kurtz-Perry粉末法研究了光学性质。通过热重分析,差示热分析和差示扫描量热法表征热性能。用维氏显微硬度测试仪研究晶体的机械强度。此外,使用高斯03程序包通过密度泛函理论从理论上计算了一阶超极化率,核磁共振,分子轨道,电子激发和静电势。

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