命名问题:基原子是素,素和基键受体,而不是"基键"捐赠者
Rosa M Gomila1, Roberta Beccaria2, Cristina Lo Iacono2
1Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, Palma de Mallorca, Baleares, 07122, Spain.
Chemistry (Weinheim an der Bergstrasse, Germany)
|August 13, 2025
概括
这项研究重新分类了涉及和的"基键". 这些相互作用更好地被描述为素,素和素键,与IUPAC定义保持一致.
科学领域:
- 超分子化学 超分子化学
- 化学结合是一种化学结合.
- 计算化学计算化学
背景情况:
- 在超分子化学中,一致的沟通依赖于对非共价相互作用的准确定义.
- 最近提出的一项法案建议.
- 通过化键形成化键.
- 与键 (HB) 的已建立的IUPAC命名体系相冲突.
研究的目的:
- 为了澄清涉及原子作为捐赠体的相互作用的分类.
- 确定这些相互作用是否与现有的IUPAC对素,素和素键 (PnBs) 的定义保持一致.
主要方法:
- 电静电潜能分析 电静电潜能分析
- 能量分解分析分析.
- 电子定位函数 (ELF) /分子中的原子量子理论 (QTAIM) 计算.
- 自然债券轨道 (NBO) 的计算
- 核磁共振 (NMR) 谱学是指核磁共振的光谱学.
主要成果:
- 与基捐赠体和更重的主群元素 (Br,Se,As) 的相互作用被准确地归类为PNB,素或素键.
- 基原子表现出核友性质,而相互作用的元素则通过σ-和π-孔以电友性作用.
- 计算和实验 (NMR) 证据支持拟议的分类.
结论:
- 这个术语 这个术语
- 化化合物中的化键.
- 是不必要的,可能会造成混乱.
- 名称应该与已建立的IUPAC定义和化学直觉保持一致.
- 这些相互作用的准确分类对于推进超分子化学至关重要.
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