贝德的拓键路径并不一定表明基于旋风内分层复合体的稳定相互作用证实研究
1Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Toruń, Poland.
Molecules (Basel, Switzerland)
|September 9, 2023
概括
巴德尔巴德尔 (Bader Bader) 是一个很大的城市.
科学领域:
- 量子化学 是一个量子化学.
- 理论化学 理论化学
- 计算化学计算化学
背景情况:
- 贝德的原子在分子中的量子理论 (QTAIM) 通过存在键路径和键临界点来定义结合的原子.
- 这通常被认为表明分子系统内的稳定相互作用.
- 然而",反直觉"的键路径挑战了这一假设,特别是在内分体复合体中.
研究的目的:
- 调查内分体复合体中的拓键路径是否必然表明稳定相互作用.
- 质疑QTAIM稳定相互作用的债券路径标准的普遍适用性.
- 为了提供在内分体复合体中排斥性客宿主相互作用的证据.
主要方法:
- 用贝德的原子在分子中的量子理论 (QTAIM) 来进行拓分析.
- 研究了24个贵重气体 (Ng) 被封装在 [3n] 环氧化物 (3≤n≤6) 内体复合体中.
- 在具有小型逃生通道的 guest@host 综合体上进行了几何优化.
主要成果:
- 在内分体复合体中观察到许多反直觉的键路径,表明非稳定性相互作用.
- 在几何优化过程中证明了客物种从宿主中自发逃脱.
- 发现拓键路径并不总是与稳定相互作用相关.
结论:
- 根据QTAIM的定义,拓键路径并不仅仅意味着稳定相互作用.
- 客宿主排斥力的存在可以导致内分体复合体中的反直观的键路径.
- 自发逃逸现象提供了强有力的证据,反对某些QTAIM定义的相互作用的稳定性.
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