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首页> 外文期刊>RSC Advances >Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals
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Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals

机译：异烟肼肼单晶的合成，生长，光谱研究，一级分子超极化性和Hirshfeld表面分析

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摘要

Single crystals of (E)-N'-((4-fluorophenyl)(phenyl) methylene) isonicotinohydrazide dihydrate were grown by the slow evaporation solution growth technique. The structure was elucidated by single crystal X-ray diffraction analysis and the crystal belongs to the triclinic system with the space group P (1) over bar. The crystallinity of the material was confirmed by powder X-ray diffraction which coincides well with the simulated pattern with varied intensities. The band gap energy is estimated by the application of the Kubelka-Munk algorithm. Theoretical calculations were performed using density functional theory (DFT), to derive the optimized geometry, dipole moment, HOMO-LUMO energies and first-order molecular hyperpolarizability, beta (similar to 84 times that of urea). The energy and oscillator strengths calculated by TD-DFT results complement the experimental findings. The atomic charge distributions of the various atoms were obtained by Mulliken charge population analysis. The molecular stability and bond strength were investigated by applying natural bond orbital analysis. Investigation of the intermolecular interactions and crystal packing via Hirshfeld surface analysis, based on single-crystal XRD, reveals that the close contacts are associated with molecular interactions. Fingerprint plots of the Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen-bonding interactions. The grown crystals were further characterized by FT-IR, FT-Raman and TG/DTA.
机译：通过缓慢蒸发溶液生长技术生长（E）-N′-（（4-氟苯基）（苯基）亚甲基）异烟酰肼二水合物的单晶。通过单晶X射线衍射分析阐明了该结构，该晶体属于三斜晶系，在棒上具有空间群P（1）。材料的结晶度通过粉末X射线衍射确认，这与强度变化的模拟图案非常吻合。带隙能量是通过应用Kubelka-Munk算法估算的。使用密度泛函理论（DFT）进行理论计算，以得出优化的几何形状，偶极矩，HOMO-LUMO能量和一阶分子超极化率，β（约为尿素的84倍）。 TD-DFT结果计算出的能量和振荡器强度补充了实验结果。通过Mulliken电荷总体分析获得了各个原子的原子电荷分布。通过应用自然键轨道分析研究了分子稳定性和键强度。通过基于单晶XRD的Hirshfeld表面分析研究分子间相互作用和晶体堆积，发现紧密接触与分子相互作用有关。使用Hirshfeld表面的指纹图来定位和分析氢键相互作用的百分比。通过FT-IR，FT-Raman和TG / DTA进一步表征了生长的晶体。

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