晶体结构和希尔什菲尔德表面分析的4-(2-chloro-eth-yl) -5-methyl-1,2-di-hydro-pyrazol-3-one-的水晶结构和表面分析
Farid N Naghiyev1, Victor N Khrustalev2,3, Mehmet Akkurt4
1Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan.
Acta crystallographica. Section E, Crystallographic communications
|February 9, 2024
概括
这项研究详细介绍了C6H9ClN2O的晶体结构,揭示了由键连接成带的分子二次体. 这些带通过pi-pi和C-Cl相互作用进一步组装成层,形成一个稳定的3D晶格.
科学领域:
- 晶体工程公司 晶体工程公司
- 超分子化学 超分子化学
- 材料科学 材料科学 材料科学
背景情况:
- 了解分子间力量对于设计具有特定性质的材料至关重要.
- 结合和pi-pi相互作用是控制晶体包装的关键非共价力.
- 希尔什菲尔德表面分析提供了对晶格贡献的定量见解.
研究的目的:
- 为了阐明标题化合物的晶体结构,C6H9ClN2O.
- 识别和描述负责晶体包装的分子间相互作用.
- 量化不同相互作用对整体晶体稳定性的贡献.
主要方法:
- 单晶X射线衍射被用来确定分子和晶体结构.
- 对结合模式的分析,包括R(2)(2)(8) 和R(4)(4)(10) 动机.
- 赫什菲尔德表面分析被用来量化各种分子间相互作用的贡献.
主要成果:
- 分子对通过N-H...O键形成二极体,形成R(2)(2)(8) 动图.
- 在c轴上通过N-H...O键 (R(4) ((4) ((10) 动图) 组装成丝带.
- 带通过pi-pi堆叠 (3.4635(9) Å) 和C-Cl...pi相互作用形成层,通过Cl...H和Cl...Cl接触进一步稳定.
结论:
- C6H9ClN2O的晶体结构的特点是分位体,带和层的等级组合.
- 结合,pi-pi堆叠和C-Cl相互作用在稳定3D晶格中起着重要的作用.
- 希尔什菲尔德表面分析强调H...H (43.3%),Cl...H/H...Cl (22.1%),O...H/H...O (18.7%) 相互作用作为结晶包装的主要贡献者.
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