Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2-Amino-1-methyl-4-oxo-4, 5-dihydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate,Crystal Research and Technology

当前位置： X-MOL 学术 › Cryst. Res. Technol. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Growth, Optical, Thermal, Antibacterial Activity and Computational Study of Highly Efficient Organic NLO Crystal: 2-Amino-1-methyl-4-oxo-4, 5-dihydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2023-12-15 , DOI: 10.1002/crat.202300141
L. Shyla _{1,

2} , A. S. Jebamalar _{2,

3} , G. Vinitha ₄

Affiliation

A good organic single crystal of 2-Amino-1-methyl-4-oxo-4, 5-di-hydro-1H-imidazol-3-ium 4-methyl-benzene-sulfonate (2ADPTS) is grown by slow evaporation technique, and the orthorhombic system with noncentrosymmetric space group (P2₁2₁2₁) is corroborated by single-crystal X-ray diffraction analysis. The structural parameters of the 2ADPTS crystal are investigated and weighted up with the theoretical interpretation. The Hydrogen–Hydrogen interaction with (43.6%) in 2ADPTS promotes crystal structure packing stabilization. The presence of various functional groups and chemical composition of the 2ADPTS compound is identified by FTIR and FT-Raman spectroscopy. The natural bond orbital evaluation interprets all the possible hydrogen bonding interactions and charge delocalizations in the crystal structure. Thermal analysis confirmed the thermal stability of the 2ADPTS crystal. The absorption spectrum of the 2ADPTS crystal is recorded using UV–Vis spectroscopy. The third-order nonlinear property of the 2ADPTS crystal is confirmed by using the Z-scan technique. The higher significant antibacterial activity of 2ADPTS is carried out by the standard Kirby-Bauer test against four pathogenic bacteria commonly called the agar well diffusion process.

中文翻译：

高效有机 NLO 晶体的生长、光学、热、抗菌活性和计算研究：2-氨基-1-甲基-4-氧代-4, 5-二氢-1H-咪唑-3-鎓 4-甲基-苯磺酸盐

采用慢蒸发技术生长了良好的2-氨基-1-甲基-4-氧代-4, 5-二氢-1H-咪唑-3-鎓4-甲基-苯磺酸盐(2ADPTS)有机单晶，单晶X射线衍射分析证实了非中心对称空间群的斜方晶系(P2 ₁ 2 ₁ 2 ₁ )。研究了 2ADPTS 晶体的结构参数，并通过理论解释进行了加权。 2ADPTS 中的氢-氢相互作用 (43.6%) 促进了晶体结构堆积的稳定性。通过 FTIR 和 FT-Raman 光谱鉴定了 2ADPTS 化合物中各种官能团和化学成分的存在。自然键轨道评估解释了晶体结构中所有可能的氢键相互作用和电荷离域。热分析证实了 2ADPTS 晶体的热稳定性。使用紫外-可见光谱记录 2ADPTS 晶体的吸收光谱。使用Z扫描技术证实了2ADPTS晶体的三阶非线性特性。 2ADPTS 的较高显着抗菌活性是通过针对四种病原菌的标准 Kirby-Bauer 测试（通常称为琼脂井扩散过程）进行的。

更新日期：2023-12-16

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南