素结合 涉及同位素异化物/烯基组的素结合
Andrey S Smirnov1, Eugene A Katlenok1, Alexander S Mikherdov1
1Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7/9, 199034 Saint Petersburg, Russia.
International journal of molecular sciences
|September 9, 2023
概括
使用二氧化和二氧化与1,3,5-三三二二二一起形成了三种共晶体,揭示了素键. 在这些相互作用中,二异化物表现出比丁化物更强的结合力和更高的核性.
科学领域:
- 晶体工程公司 晶体工程
- 超分子化学 超分子化学
- 素结合 素结合
背景情况:
- 键 (HaBs) 是晶体工程中至关重要的非共价相互作用.
- 了解HAB中的异化物和化物组之间的相互作用对于设计新材料至关重要.
研究的目的:
- 研究涉及二酸,二酸和素键供体的共晶体的形成和特征.
- 为了比较异构晶体环境中的异构化物与化物组的素结合相互作用.
- 通过理论分析阐明观察到的素键的性质和作用力.
主要方法:
- 2,3,5,6-四甲基-1,4-二洋二烯,1,4-二洋二烯和1,4-二洋二烯与1,3,5-三二二二二烯的联合结晶.
- 产生的共晶体的X射线衍射分析.
- 计算化学方法研究电子结构和结合相互作用.
主要成果:
- 三个共晶体成功合成和表征: 1·1,3,5-FIB, 2·2(1,3,5-FIB) 和 3·2(1,3,5-FIB).
- 一个共同的特征是存在I···C异化物或I···N烯环键.
- 与二二合晶相比,二二合晶表现出更强的结合力和更高的核友性.
- 静电相互作用主导HaBs,分散和感应力有显著的贡献.
结论:
- 该研究提供了直接比较的素结合涉及异化和化功能在类似的晶体结构.
- 据证实,二异化物比丁化物更强烈地接受素键.
- 这些发现有助于更深入地了解合理晶体设计的素结合原理.
相关概念视频
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