• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal
【24h】

X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal

机译：X射线，介电，压电和光学分析新的非线性光学8-羟基喹啉氢水晶

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The 1:1 complex of 8-hydroxyquinoline with squaric acid has been characterized using single-crystal X-ray diffraction, UV-vis spectroscopy, density functional theory (DFT) calculations, and photoluminescence, dielectric, piezoelectric and second-harmonic generation (SHG) studies. The title compound (8-hydroxyquinolinium hydrogen squarate; HQS) contains one protonated 8-hydroxyquinoline cation (C_9H_8NO~+) and one hydrogen squarate mono-anion (C_4HO_4~-). All the intermolecular hydrogen-bonding interactions present in the HQS crystal structure are analyzed by three-dimensional molecular Hirshfeld surface analysis and their relative contributions are determined from two-dimensional fingerprint plots. The structure of C_9H_8NO~+·C_4HO_4~- molecular complex has been optimized at the DFT/B3LYP/6-31G(d,p) level. The UV-vis spectroscopic data calculated by time-dependent density functional theory are compared with the experimental data. The LUMO+1, LUMO, HOMO and HOMO-1 energy values, their shapes and energy gaps are calculated using the B3LYP/6-31G(d,p) level of theory. The HQS material exhibits high SHG output (2.6 times of that of potassium dihydrogen phosphate), high photoluminescence emission centred at 474 nm and a piezoelectric charge coefficient of 3 pC N~(-1). Henceforth, HQS can serve as an alternative potential candidate for multifunctional nonlinear optically active and piezoelectric crystals.
机译：使用单晶X射线衍射，UV-Vis光谱，密度泛函（DFT）计算和光致发光，电介质，压电和二次谐波发电（SHG ） 学习。标题化合物（8-羟基喹啉氢Squarate; HQS）含有一个质子化的8-羟基喹啉阳离子（C_9H_8NO〜+）和一种氢Squarate单阴离子（C_4HO_4〜 - ）。通过三维分子HIRSHFELD表面分析分析HQS晶体结构中存在的所有分子间氢键相互作用，并且它们的相对贡献由二维指纹图确定。 C_9H_8NO〜+·C_4HO_4〜 - 分子复合物的结构已在DFT / B3LYP / 6-31G（D，P）水平上进行了优化。将通过时间依赖性密度功能理论计算的UV-VI光谱数据与实验数据进行比较。使用B3LYP / 6-31G（D，P）理论水平计算Lumo + 1，Lumo，Homo和Homo-1能量值，它们的形状和能量差距。 HQS材料表现出高SHG输出（磷酸二氢钾的2.6倍），高光致发光排放以474nm为中心，压电电荷系数为3 pc n〜（-1）。此后，HQS可以作为多功能非线性光学活性和压电晶体的替代潜在候选者。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号