通过使用实验和理论方法,深入了解尼古丁胺-酸 (I型) 盐的结构,光谱和键相互作用模式
Priya Verma1, Anubha Srivastava1, Poonam Tandon1
1Department of Physics, University of Lucknow, Lucknow, India.
这项研究描述了尼古丁胺-酸 (NIC-OXA) 盐的特征,揭示了关键的结相互作用,并通过实验和计算方法证实了其结构. 这些发现为盐的物理化学特性提供了洞察力.
科学领域:
- 固态化学 固态化学
- 晶体学 晶体学是指结晶学.
- 计算化学是一种计算化学.
背景情况:
- 尼古丁胺 (NIC) 是一种具有治疗用途的重要营养素.
- 同结晶是一种修改活性药物成分物理化学性质的策略.
- 了解盐中的分子相互作用对于药物开发至关重要.
研究的目的:
- 合成和表征尼古丁胺-酸 (NIC-OXA) 盐 (I形式).
- 为了阐明NIC-OXA盐的分子结构,结合和光谱性质.
- 用理论计算来研究NIC-OXA盐的电子结构和反应性.
主要方法:
- 实验技术:红外 (IR) 和拉曼光谱,X射线粉末衍射 (XRPD) 和差分扫描热度计 (DSC).
- 计算方法:密度函数理论 (DFT) 使用B3LYP/6-311++G (d,p) 函数/基础集合.
- 分析:分子中的原子 (AIM) 和天然键轨道 (NBO) 用于键,前沿分子轨道 (FMO) 用于反应性,以及分子静电电位 (MESP) 表面映射.
主要成果:
- NIC-OXA盐的晶体结构在实验和理论上得到了验证,显示了二元体的几何参数和实验数据之间的良好相关性.
- 红外和拉曼光谱显示了特定的键位移和扩展,证实了NIC和酸 (OXA) 功能组在盐形成中的参与.
- AIM和NBO的分析发现了强大的分子间键 (N8-H9···O24),有助于盐的稳定 (相互作用能量-12.1 kcal/mol,稳定能量13.44 kcal/mol).
- FMO的分析显示,由于能量差距较小,NIC-OXA盐比NIC更具反应性和不太稳定.
- 在MESP表面测绘中,在NIC,OXA及其盐形式中确定了反应性位点.
结论:
- 该研究成功合成和表征了NIC-OXA (形式I) 盐,详细说明了其结构和光谱特性.
- 确定和量化了关键的分子间结相互作用,这对于了解盐的稳定性至关重要.
- 综合实验和理论方法为NIC-OXA盐的物理化学特性提供了宝贵的见解,与制药应用相关.
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