在含有气原体的复合体中,基于 σ-Hole, lone-pair-hole 和 π-hole 位点的相互作用:一项比较研究.
Mahmoud A A Ibrahim1,2, Hassan A A Abuelliel1, Nayra A M Moussa1,3
1Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University Minia 61519 Egypt m.ibrahim@compchem.net.
RSC advances
|July 16, 2024
概括
这项研究表明,在基于气原的分子中,如XeO3和XeF2.2,西格玛孔相互作用最强. 外部电场显著影响这些相互作用,影响它们的强度和与分子性质的相关性.
科学领域:
- 计算化学的计算化学
- 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:
- 非共价相互作用对于分子组合和材料特性至关重要.
- 在缺电子区域的孔位相互作用 (sigma,lp,pi) 是关键的相互作用地点.
- 含有气素的分子为研究这些相互作用提供可调节的电子特性.
研究的目的:
- 为了比较研究基于气素的分子 (ZO3,ZF2其中Z=Ar,Kr,Xe) 中的sigma,lp和pi洞位点相互作用.
- 阐明外部电场 (EEF) 对这些相互作用的强度的影响.
- 探索相互作用强度,空气原体原子大小和EEF大小之间的相关性.
主要方法:
- 利用各种初步计算方法来研究相互作用能量.
- 使用不同大小的面向外部电场 (EEF).
- 分析了ZO3/ZF2复合物与NH3和NCH的相互作用能量.
主要成果:
- 西格玛孔相互作用表现出最显著的偏好,具有负相互作用能量 (例如,XEO3NH3的-11.65 kcal mol-1).
- 对于西格玛和lp洞的相互作用强度与气原体原子大小和EEF大小直接相关.
- 对于pi-hole相互作用,观察到不规则的相关性,Kr-复合体显示的相互作用比Ar和Xe对应物更强,除了在强烈正的EEF下.
结论:
- 在这些空气源系统中,西格玛孔相互作用在能量方面受到青.
- 外部电场在调节孔位相互作用的强度和行为方面发挥着至关重要的作用.
- 这些发现为未来对材料科学和晶体工程的基于气素的复合体的研究提供了基础.
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