Single Crystal Growth of N‐Benzyl‐2‐methyl‐4‐nitroaniline by Seeded Czochralski Pulling Technique for NLO and THz Applications,Crystal Research and Technology

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Single Crystal Growth of N‐Benzyl‐2‐methyl‐4‐nitroaniline by Seeded Czochralski Pulling Technique for NLO and THz Applications
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2020-02-26 , DOI: 10.1002/crat.201900234
Kalaivanan Raju ₁ , Mythili Aruchamy ₁ , Srinivasan Karuppannan ₁

Affiliation

Single crystal of N‐benzyl‐2‐methyl‐4‐nitroaniline (BNA), a potential organic nonlinear optical (NLO) material for terahertz (THz) pulse generation, is grown successfully from diffusion controlled melt environment by Czochralski pulling (Cz) technique and is reported for the first time. A solution grown crystal having habitual morphology is used as a seed with pre‐determined crystal rotations at constant melt temperature of 102 °C. Unit cell structure of melt grown BNA is refined using single crystal X‐ray diffraction (SCXRD) analysis and is compared with that of the solution grown one. Crystal packing with the dominance of intermolecular hydrogen bonding such as C─H…O, N─H─O, and C─H…π is examined using 2D finger print (FP) plot and 3D Hirshfeld surface (HS) analysis. The presence of minimal percentage of voids reflects the good stacking of molecular arrangement in the melt grown crystals when compared to the solution grown ones. Crystalline purity is confirmed by powder X‐ray diffraction (PXRD) analysis. Modes of vibrations of different functional groups present and wide optical transparency of the grown BNA are realized using Fourier‐transform infrared (FTIR) and ultraviolet‐visible‐near infrared (UV–vis–NIR) spectroscopic analyses, respectively. Thermal stability and melting point are confirmed through differential scanning calorimetry (DSC).

中文翻译：

NDO和THz应用的种子直拉技术单晶生长N-苄基-2-甲基-4-硝基苯胺

N单晶苄基-2-甲基-4-硝基苯胺（BNA）是产生太赫兹（THz）脉冲的潜在有机非线性光学（NLO）材料，通过Czochralski拉（Cz）技术在扩散控制的熔融环境中成功生长，据报道第一次。将具有习惯形态的固溶生长晶体用作种子，并在102°C的恒定熔融温度下进行预定的晶体旋转。使用单晶X射线衍射（SCXRD）分析精炼熔融生长的BNA的晶胞结构，并将其与溶液生长的BNA进行比较。使用2D指纹（FP）图和3D Hirshfeld表面（HS）分析检查了具有分子间氢键优势的晶体堆积，例如C-H…O，NH-H和C-H…π。与溶液生长的晶体相比，最小百分比的空隙的存在反映了熔融生长的晶体中分子排列的良好堆积。粉末X射线衍射（PXRD）分析证实了晶体的纯度。分别使用傅立叶变换红外（FTIR）和紫外可见近红外（UV-vis-NIR）光谱分析实现了存在的不同官能团的振动模式和增长的BNA的宽光学透明度。热稳定性和熔点通过差示扫描量热法（DSC）确认。分别使用傅立叶变换红外（FTIR）和紫外可见近红外（UV-vis-NIR）光谱分析实现了存在的不同官能团的振动模式和增长的BNA的宽光学透明度。热稳定性和熔点通过差示扫描量热法（DSC）确认。分别使用傅立叶变换红外（FTIR）和紫外可见近红外（UV-vis-NIR）光谱分析实现了存在的不同官能团的振动模式和增长的BNA的宽光学透明度。热稳定性和熔点通过差示扫描量热法（DSC）确认。

更新日期：2020-04-09

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