3-Aminopyridinium 3,5-dinitrobenzoate (APDNBA), an organic non-linear optical crystal was synthesised and grown from slow evaporation solution growth technique. Single-crystal XRD and powder XRD were performed to identify and confirm the crystalline nature of the grown crystal. Various characterizations like UV-Vis-NIR studies and fluorescence studies were conducted to determine the optical transparency and emission property of the APDNBA crystal. FTIR analysis was carried out to confirm the formation of the charge-transfer complex. The overall stability of the compound was verified employing thermal, mechanical and laser damage threshold studies. Dielectric measurement was utilised to evaluate the electronic polarisability character of the grown crystal. Non-linear optical activity of the grown crystal was analysed through Kurtz-Perry powder technique and Z-scan studies. The optical limiting and switching applications of the compound were confirmed by the non-linear studies. Additionally, quantum chemistry calculations were carried out to predict the chemical stability, chemical reactivity, and non-linear character of the APDNBA molecule. The formulations was done based on density functional theory (DFT) with the Gaussian09 suite, using B3LYP functional of 6-31++G*(d,p) level of theory. Based on the obtained results, the grown crystal of APDNBA could be recommended as a resourceful non-linear optical candidate for opto-electronic and photonic applications.

中文翻译：

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用于光子应用的 3-氨基吡啶鎓 3,5-二硝基苯甲酸酯的各种线性和非线性光学特性的实验和理论研究

3-氨基吡啶鎓3,5-二硝基苯甲酸酯（APDNBA）是一种有机非线性光学晶体，由慢蒸发溶液生长技术合成和生长。进行单晶 XRD 和粉末 XRD 以鉴定和确认生长晶体的结晶性质。进行了各种表征，如 UV-Vis-NIR 研究和荧光研究，以确定 APDNBA 晶体的光学透明度和发射特性。进行FTIR分析以确认电荷转移复合物的形成。使用热、机械和激光损伤阈值研究验证了化合物的整体稳定性。介电测量用于评估生长晶体的电子极化特性。通过 Kurtz-Perry 粉末技术和 Z 扫描研究分析了生长晶体的非线性光学活性。非线性研究证实了该化合物的光学限制和开关应用。此外，还进行了量子化学计算以预测 APDNBA 分子的化学稳定性、化学反应性和非线性特征。公式是基于密度泛函理论 (DFT) 和 Gaussian09 套件完成的，使用 6-31++G*(d,p) 理论水平的 B3LYP 泛函。根据获得的结果，可以推荐 APDNBA 生长的晶体作为光电和光子应用的资源丰富的非线性光学候选者。进行了量子化学计算以预测 APDNBA 分子的化学稳定性、化学反应性和非线性特征。公式是基于密度泛函理论 (DFT) 和 Gaussian09 套件完成的，使用 6-31++G*(d,p) 理论水平的 B3LYP 泛函。根据获得的结果，可以推荐 APDNBA 生长的晶体作为光电和光子应用的资源丰富的非线性光学候选者。进行了量子化学计算以预测 APDNBA 分子的化学稳定性、化学反应性和非线性特征。公式是基于密度泛函理论 (DFT) 和 Gaussian09 套件完成的，使用 6-31++G*(d,p) 理论水平的 B3LYP 泛函。根据获得的结果，可以推荐 APDNBA 生长的晶体作为用于光电和光子应用的资源丰富的非线性光学候选者。