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AeF(Ae = Be - Ca)阴离子中的化学键误称。

Chemical bonding misnomer in AeF (Ae = Be-Ca) anions.

作者信息

Guha Ankur K

机构信息

Advanced Computational Chemistry Centre, Cotton University, Panbazar, Guwahati, Assam-781001, India.

出版信息

Phys Chem Chem Phys. 2024 Aug 14;26(32):21653-21658. doi: 10.1039/d4cp01778a.

Abstract

Chemical bonding is the fundamental concept in chemistry and multiple bonding holds a special position. Recent quantum chemical calculations predicted the presence of triple dative bonds in BeF and MgF and quadruple dative bonds in CaF anions. The present quantum chemical calculations based on quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and adaptive density partitioning (AdNDP) analyses find no sign of multiple dative bonding in these anions. In fact, the bond is actually an electron-sharing covalent one, rather than dative. Charge distribution analysis and comparison with a neutral AeF molecule reveal no difference in bonding between the neutral AeF molecule and its anion.

摘要

化学键是化学中的基本概念,多重键占据特殊地位。最近的量子化学计算预测在BeF和MgF中存在三配位键,在CaF阴离子中存在四配位键。基于分子中原子的量子理论(QTAIM)、电子定域函数(ELF)和自适应密度划分(AdNDP)分析的当前量子化学计算未发现这些阴离子中存在多重配位键的迹象。实际上,该键实际上是电子共享的共价键,而非配位键。电荷分布分析以及与中性AeF分子的比较表明,中性AeF分子与其阴离子之间在键合方面没有差异。

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