酸和酸-酸酸的盐/晶系统中的键连续体
Jakub Radek Štoček1,2, Jan Blahut1, Simona Chalupná3
1Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, 160 00, Prague 6, Czech Republic.
Chemistry (Weinheim an der Bergstrasse, Germany)
|August 23, 2024
概括
研究oline和-基酸固体中的键揭示了显著的原子移位. 这挑战了简单的盐或共晶分类,这对于制药应用至关重要.
科学领域:
- 固态化学 固态化学
- 超分子化学 超分子化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 两个组成的固体系统,例如涉及素和-基酸的固体系统,表现出复杂的结相互作用.
- 准确地确定原子的位置对于理解这些相互作用的性质至关重要,区分盐和共晶.
研究的目的:
- 为了研究六个oline-chloro-nitrobenzoic 酸二元系统中的键几何.
- 根据实验和计算发现,评估传统盐/共晶分类的适用性.
主要方法:
- 使用独立原子模型和希什菲尔德原子精炼方法进行的X射线衍射研究.
- 固态核磁共振 (NMR) 光谱学. 固态核磁共振 (NMR) 光谱学.
- 密度函数理论 (DFT) 用多个函数 (B3LYP,PBE0) 的计算.
- 路径整体分子动力学 (PIMD) 模拟包括核量子效应.
主要成果:
- 希尔什菲尔德的精细化提供了精确的原子位置,揭示了可以归类为盐,共晶或中间结构的系统.
- 固态NMR证实了X射线衍生的-距离.
- DFT计算显示了不同的能量配置文件和对盐与共晶形成的功能依赖偏好.
- PIMD模拟显示了显著的原子移位,形成键连续体,计算的N-H距离与实验数据相匹配.
结论:
- 传统的二元固体分类为盐或共晶通常是不够的,因为显著的原子移位.
- 在这些系统中存在键连续体,需要像PIMD这样的先进计算方法来准确地描述的行为.
- 了解这种分离对于预测和控制药物开发中多元固体的特性至关重要.
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