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在混合二酸系统中探索非线性光学特性:实验和理论方法

Abdellatif Rafik¹, Fatima Lakhdar², Hafid Zouihri³

¹Laboratory of Organic Chemistry, Catalysis and Environment Laboratory, Faculty of Science, Ibn Tofail University, Kenitra City, Morocco.

Journal of molecular modeling

|April 26, 2024

概括

一种新的混合材料, (2-基乙烯) 三甲基二酸 [2-HDETDHP],被合成和表征. 这种材料表现出潜在的抗菌活性和独特的光学特性,具有主要的O••••H和H•••H相互作用.

科学领域:

材料科学材料科学材料科学
晶体学晶体学是指结晶学.
频谱学是一种光谱学.
抗菌研究抗菌研究

背景情况:

一种新的混合材料, (2-基乙烯) 三甲基二酸 [2-HDETDHP],通过在室温下通过控制的缓慢蒸发来合成.
射线晶体学揭示了三临床结构,紫外可见光谱学表明可见和近紫外区域的透明度.
使用FT-IR光谱和赫什菲尔德表面分析来研究振动模式和分子间相互作用 (O•••H和H•••H).

研究的目的:

为了合成和表征新的混合材料2-HDETDHP.
为了研究它的结构,光学和分子间特性.
评估其对各种耐药菌株的潜在抗菌疗效.

主要方法:

溶液生长方法和控制的缓慢蒸发用于合成.
单晶X射线分析,紫外线可见光谱和FT-IR光谱用于表征.
赫什菲尔德表面分析和量子计算 (B3LYP/6-311G) 用于结构和相互作用分析.
磁盘扩散方法用于评估对C. albicans,C. tropicalis,A. niger,S. aureus和E. coli的抗菌活性.

主要成果:

混合材料2-HDETDHP已经成功合成了三临床晶体结构.
该材料在中和远紫外线区域具有显著的吸收能力,在可见光谱中具有透明度.
希尔什菲尔德表面分析显示O•••H (49.40%) 和H•••H (50.40%) 相互作用占主导地位,其中80.6%是结合的贡献.
合成的产品显示出对经过测试的耐药微生物具有潜在的抗菌活性.

结论:

该研究成功合成和表征了2-HDETDHP,揭示了其结构和光学特性.
确定了主要的分子间相互作用,为材料的稳定性提供了见解.
2-HDETDHP的潜在抗菌疗效表明它在开发新的抗菌剂方面具有实用性.

关键词:

在 DFT 方面,它是最重要的.在FT-IR光谱学中使用.希尔什菲尔德的表面表面没有NLO材料的材料.在X射线晶体学.

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