在{(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide) 的晶体结构中的弱C-HO/S/H相互作用之间的竞争:实验/计算研究:
Maliheh Khorramaki1, Mehrdad Pourayoubi1, Vahidreza Darugar1
1Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad Mashhad Iran pourayoubi@um.ac.ir.
RSC advances
|July 3, 2025
概括
较弱的C-HS/O和CHHC接触驱动了新型 bis{(thiophosphoramide) 中的超分子组合. 分散力是最显著的,C-HO键是最强的相互作用.
科学领域:
- 超分子化学 超分子化学
- 晶体工程公司 晶体工程公司
- 计算化学的计算化学
背景情况:
- 了解非共价相互作用对于设计功能材料至关重要.
- 像C-HS/O和CHHC这样的弱相互作用在晶体包装和分子组装中起着重要的作用.
- 双基 (基) 结构为研究这些相互作用提供了一个多功能平台.
研究的目的:
- 为了研究一个新的 bis ((thiophosphoramide) 化合物的超分子组合.
- 分析弱C-HS/O和CHHC接触的性质,能量和强度.
- 确定导致晶格能量的主导力.
主要方法:
- 用于结构确定的X射线晶体学.
- 密度函数理论 (DFT) 用于计算分析.
- 分子中的原子量子理论 (QTAIM),非共价相互作用 (NCI) 和自然键轨道 (NBO) 分析.
- 水晶格子能量计算和希尔什菲尔德表面分析.
主要成果:
- 鉴定出C-HO键是最强的相互作用.
- CHHC和HS的联系也为大会做出了重大贡献.
- 发现分散力是晶格能量中最主要的组成部分.
结论:
- 较弱的C-HS/O和CHHC相互作用是研究中的 bis ((thiophosphoramide) 中超分子组合的关键驱动因素.
- 分散力在稳定晶格中起着主要作用.
- 该研究提供了关于有机晶体结构中各种非共价相互作用的相互作用的详细见解.
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