阿利沙林红S的结构和振动特征
César A N Catalán1, Licínia L G Justino2, Rui Fausto2,3
1Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, San Miguel de Tucumán 4000, Argentina.
Molecules (Basel, Switzerland)
|August 14, 2025
概括
在理论计算中,研究了阿利沙林红色S (ARS) 盐和阳离子. 这项研究提供了对ARS结构的洞察,并有助于识别不同的ARS物种.
科学领域:
- 计算化学是一种计算化学.
- 频谱学是一种光谱学.
- 材料科学是一种材料科学.
背景情况:
- 阿利沙林红S (ARS) 是一种染料,在各种领域都有应用.
- 了解ARS及其盐的结构和电子特性对于其应用至关重要.
- 理论研究可以补充实验数据进行全面分析.
研究的目的:
- 从理论上研究分离的阿利沙林红色S离子及其无水和单水盐的结构.
- 在固态阶段分配ARS的实验红外光谱.
- 评估 counterions 和水合对ARS 属性的影响.
主要方法:
- 密度函数理论 (DFT) 的框架 (B3LYP/6-311++G**计算).
- 规模化量子力学力场 (SQMFF) 方法.
- 分子中的原子 (AIM) 理论分析.
主要成果:
- 确定了ARS.的分离离离子,无水和单水盐的理论结构.
- 实验性红外频谱被分配,并确定了力常数.
- 量子化学计算显示出与实验性NMR和UV可见光谱的良好一致.
- 评估了Na+和水对ARS特性的影响.
- 为了评估相对反应性,确定了HOMO-LUMO差距.
结论:
- 这项研究提供了关于阿利沙林红色S.的扩展信息.
- 获得的理论数据可以用于快速识别无水和单水盐以及ARS的分离离离子.
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