Abstract A new organic non-centrosymmetric nonlinear optical (NLO) material, p-nitrobenzylidene-p-phenylamineaniline (PNBPDA) was synthesized and single crystals of PNBPDA were grown from ethanol solution by slow evaporation solution growth technique. Single crystal X-ray diffraction (XRD) and powder XRD data confirm that PNBPDA crystallizes in monoclinic system with non-centrosymmetric space group Cc.Various characterizations like PXRD, fourier transform infrared (FT-IR) spectroscopy, thermal analysis and micro hardness test have been conducted. Optical studies have been done for evaluating the transparency range and the luminescence property of the grown single crystals of PNBPDA. Dielectric studies have carried out to investigate the electronic polarizability within the grown crystal. The frequency conversion efficiency of the grown crystal was determined using Kurtz Perry powder technique and second harmonic generation (SHG) was found to be 6 times that of standard Potassium Dihydrogen Phosphate (KDP). Z-Scan technique was performed to determine the third order non-linear optical properties of the grown crystal of PNBPDA. The optical limiting property and the laser damage threshold value reflect the practical applicability of PNBPDA crystal for photonic applications. Additionally, the theoretical background of PNBPDA was carved out using Density Functional Theory (DFT) by evaluating the geometrical and electronic structural properties from Frontier Molecular Orbital (FMO) analysis, Molecular Electrostatic Potential (MESP) analysis and non-linear features from dipole moment, polarizability and hyperpolarizability properties embedded within the PNBPDA molecule. The calculated first order hyperpolarizability (β) value of the molecule was found to be 14 times that of the standard urea molecule.

中文翻译：

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用于非线性光学应用的有前途的 N-亚苄基苯胺衍生物的光学性质的实验和计算研究

摘要 合成了一种新型有机非中心对称非线性光学（NLO）材料对硝基亚苄基对苯胺苯胺（PNBPDA），并采用慢蒸发溶液生长技术从乙醇溶液中生长出PNBPDA单晶。单晶 X 射线衍射 (XRD) 和粉末 XRD 数据证实 PNBPDA 在具有非中心对称空间群 Cc 的单斜晶系中结晶。 PXRD、傅里叶变换红外 (FT-IR) 光谱、热分析和显微硬度测试等各种表征均具有进行。已经进行了光学研究来评估 PNBPDA 生长的单晶的透明度范围和发光性能。已进行介电研究以研究生长晶体内的电子极化率。使用 Kurtz Perry 粉末技术测定生长晶体的频率转换效率，发现二次谐波产生 (SHG) 是标准磷酸二氢钾 (KDP) 的 6 倍。进行Z-Scan技术以确定PNBPDA生长晶体的三阶非线性光学特性。光学限制特性和激光损伤阈值反映了 PNBPDA 晶体在光子应用中的实际适用性。此外，PNBPDA 的理论背景是使用密度泛函理论 (DFT) 通过评估前沿分子轨道 (FMO) 分析、分子静电势 (MESP) 分析的几何和电子结构特性以及偶极矩的非线性特征，PNBPDA 分子中嵌入的极化和超极化特性。发现计算出的分子的一级超极化 (β) 值是标准尿素分子的 14 倍。