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The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-04-06 , DOI: 10.1002/open.202000062
Davide Franchini 1 , Alessandra Forni 2 , Alessandro Genoni 3 , Stefano Pieraccini 1, 2 , Enrico Gandini 1 , Maurizio Sironi 1, 2
Affiliation  

A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals.

中文翻译:


卤素原子中 σ 空穴的起源:价键视角



本文报告了一系列卤化分子的详细价键-自旋耦合分析,从而可以对先前提出的用于解释卤素键合起源的定性模型进行严格的从头算证明。静电势图中卤素原子周围观察到的 σ 空穴和负带的概念在这里通过相关自旋耦合轨道的分析来解释。
更新日期:2020-04-06
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