合成,晶体结构和Hirshfeld表面分析的2,2-di-chloro-3,3-dieth-oxy-1-
Saadet N Guseynova1, Aida I Samigullina2, Cemile Baydere Demir3
1Kosygin State University of Russia, 117997 Moscow, Russian Federation.
概括
这项研究详细介绍了二--有机分子 (C13H17Cl2FO3) 的晶体结构. 它揭示了形成聚合物链的弱键,并通过希尔什菲尔德表面分析确定了关键的分子间相互作用.
科学领域:
- 晶体学 晶体学是指结晶学.
- 固态化学 固态化学
- 分子结构分析分子结构分析
背景情况:
- 了解有机分子的固态行为对于材料科学和药物开发至关重要.
- 原子的特定排列和分子间力量决定了化合物的物理性质和潜在应用.
- 二--有机化合物代表了一类具有多种化学性质的分子.
研究的目的:
- 为了阐明标题分子C13H17Cl2FO3.3.的晶体结构和分子间相互作用.
- 为了描述晶格内部的构造和键网络.
- 分析不同原子相互作用对整体晶体包装的贡献.
主要方法:
- 使用单晶X射线衍射来确定晶体结构.
- 晶体系统和空间组被确定为正方体 (P212121).
- 希尔什菲尔德表面分析被用来量化分子间相互作用.
主要成果:
- 该分子结晶在带有反形状的正方体空间组P212121中.
- 弱的O-HO气键沿b轴形成聚合物链.
- 希尔什菲尔德表面分析突出显示HH (47.0%),ClH (19.5%),CH (12.1%),和FH (10.7%) 是主要的相互作用.
结论:
- C13H17Cl2FO3的晶体结构以特定的分子间键和范德瓦尔斯力为特征.
- 抗 conformation 和聚合物链形成是其固态布局的关键特征.
- 希尔什菲尔德表面分析为控制晶体包装的相互作用的性质和强度提供了定量见解.
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