Abstract

Imidazolium hydrogen oxalate (IHO) single crystals were grown by the slow evaporation method. The title crystal crystallized in a monoclinic crystal structure with a centrosymmetric space group of P2₁/n. The ¹H NMR contains a peak at 4.90 ppm due to the presence of proton in oxalic acid. The O–H stretching vibration is noted at 3162 cm⁻¹ in FT-IR and in FT-Raman at 3172 cm⁻¹. The optical transparency and band gap were evaluated from the UV–Vis–NIR spectrum. The PL spectrum has a high violet emission band at 361 nm. TG/DTG study was used to find the thermal stability of the IHO crystal. Hirshfeld surface (HS) analysis revealed the molecular intermolecular interactions in the IHO molecule. The total polarizability (α) of the IHO molecule is 8.2652 × 10⁻²⁴ esu. The third-order nonlinear susceptibility [χ⁽³⁾] of the IHO crystal is determined to be 2.6422 × 10⁻⁹ esu.

Graphical abstract

中文翻译：

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用于非线性光学应用的咪唑草酸氢晶体的晶体生长、结构、光学、计算和 Z 扫描分析

摘要

采用缓慢蒸发法生长草酸氢咪唑鎓（IHO）单晶。标题晶体以具有中心对称空间群P 2 ₁ / n的单斜晶体结构结晶。由于草酸中存在质子，¹ H NMR 在 4.90 ppm 处有一个峰。O-H 伸缩振动在 FT-IR 中记录在 3162 cm ^{-1 处}，在 FT-Raman 中记录在 3172 cm ^-1处。根据紫外-可见-近红外光谱评估光学透明度和带隙。PL 光谱在 361 nm 处具有高紫色发射带。TG/DTG 研究用于确定 IHO 晶体的热稳定性。赫什菲尔德表面 (HS) 分析揭示了 IHO 分子中的分子间相互作用。IHO分子的总极化率( α )为8.2652×10 ^-24 esu。IHO晶体的三阶非线性磁化率[ χ ⁽³⁾ ]确定为2.6422×10 ^-9 esu。

图形概要