Synthesis, crystal structure, Hirshfeld surface analysis, optical properties, antibacterial activity, and DFT calculations of benzyl-4-aminopyridinium picrate

作者：Xuan Hu, Yi-Lin Xu, Bao-Yi Hu, Yan Jiang, Xiang‐Ling Li, Xinran Li, Chun‐Lin Ni, Teng Yuan · 发表于：Molecular Crystals and Liquid Crystals · 年份：2025 · DOI：10.1080/15421406.2025.2535040 · 被引用次数：1 · 研究领域：Nonlinear Optical Materials Research、Crystal structures of chemical compounds、Synthesis and biological activity

In this study, a new organic crystal with functions of optical properties and bactericidal activity, benzyl-4-aminopyridinium picrate [Bz-4-NH2Py][PIC] (1), was synthesized by the slow evaporation solution growth technology and characterized by single-crystal and X-ray diffraction, IR spectrum, Hirshfeld surface analysis, and electronic absorption spectrum. The compound crystallized in the monoclinic space group P21/c. Thermal analysis revealed that the material was stable up to 261.8°C. The value of the first hyperpolarizability (βtot) of the crystal was 27.7 times that of the standard KDP crystal, demonstrating superior nonlinear optical properties. Furthermore, the compound manifested excellent antibacterial activity against Escherichia coli and Staphylococcus aureus.