与易斯基的高价值平基因,基因和气素载体分子内的基于 σ-孔位的相互作用:一项比较研究
Mahmoud A A Ibrahim1,2, Asmaa M M Mahmoud1, Mohammed N I Shehata1
1Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
ACS omega
|March 11, 2024
概括
这项研究表明,易斯基的高价值pnicogen,halogen和aerogen分子中的s-hole相互作用与更大的中央原子和pyridine更强. 这些相互作用主要由静电学驱动,几何变形影响它们的强度.
科学领域:
- 计算化学是一种计算化学.
- 分子间的力量是分子间的力量.
- 超分子化学 超分子化学
背景情况:
- σ-洞是参与共价键的原子上的正静电潜力的区域.
- 含有pnicogens,halogens和aerogens的高价分子可以表现出显著的σ-洞相互作用.
- 了解这些相互作用对于设计新材料和预测化学反应性至关重要.
研究的目的:
- 为了比较地检查基于 σ 孔位的相互作用,高价值的 pnicogen,halogen 和 aerogen 载有分子与化和 NCH 易斯基.
- 研究中央原子的大小和分子几何学对相互作用强度的影响.
- 为了阐明这些分子间相互作用背后的驱动力.
主要方法:
- 计算研究ZF5,XF3O2和AeF2O3复合物与化物和NCH.
- 静电电位 (EP) 分析用于识别和量化σ洞.
- 相互作用能量的计算.
- 原子在分子中的量子理论应用 (QTAIM) 和非共价相互作用 (NCI) 指数.
- 适应对称性扰动理论 (SAPT) 用于分析相互作用组件.
主要成果:
- 在所有研究的系统中都存在 σ 洞,其大小以 AeF2O3 < XF3O2 < ZF5.5 的顺序增加.
- 相互作用强度随着中央原子的原子大小增加而增加.
- 基于Pyridine的复合物表现出比基于NCH的复合物更高的相互作用有利性.
- 相互作用能量对SbF5···皮里丁 (-56.06 kcal/mol) 最有利.
- 几何变形起到了重要作用,特别是在ZF5和XF3O2复合体中.
- 确定静电相互作用是主要的驱动力.
结论:
- σ-洞相互作用的强度和有利性是由中央原子的大小和易斯基属性调节的.
- 几何结构的重新排列显著影响了分子间相互作用的能量.
- 静电力是这些相互作用的主要贡献者,观察到部分共价性质.
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