One electron into the multilayer cyclic hexamer of hydrogen fluoride

IF 1.7 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry Pub Date : 2025-04-01 DOI:10.1016/j.jfluchem.2025.110429

Hai-Han Liu, Zhong-Min Su, Hong-Liang Xu

引用次数: 0

Abstract

Due to its toxicity and hazard, the experimental observation of the structure and characteristics of hydrogen fluoride (HF) clusters poses significant challenges. In this work, by integrating theoretical analysis with prior experimental findings, we determined that the stable chair-like hexamer structure (HF)₆ can be transformed into a planar cyclic anion (HF)₆@e upon the addition of a single electron. Excitingly, there is a larger interaction (E_int = -9.92 kcal/mol) between the two (HF)₆ layers in [(HF)₆]₂@e: an innovative one electron sigma bond (σ_1e) emerges. Further, the geometry of σ_1e can be adjusted by varying the strength of the additional electric field. This study offers new insights into the HF clusters and demands further explorations in this field.

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一个电子进入多层环六聚体氟化氢

由于氟化氢（HF）团簇的毒性和危害性，对其结构和特性的实验观察具有很大的挑战性。在这项工作中，通过将理论分析与先前的实验结果相结合，我们确定了稳定的椅子状六聚体结构（HF）6在添加单个电子后可以转化为平面环状阴离子（HF）6@e。令人兴奋的是，在[(HF)6]2@e中，两个（HF）6层之间存在更大的相互作用（Eint = -9.92 kcal/mol）：出现了一个创新的单电子sigma键（σ1e）。此外，可以通过改变外加电场的强度来调整σ1e的几何形状。该研究为HF簇的研究提供了新的见解，需要在该领域进行进一步的探索。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Fluorine Chemistry 化学-无机化学与核化学

CiteScore

3.80

自引率

10.50%

发文量

审稿时长

33 days

期刊介绍： The Journal of Fluorine Chemistry contains reviews, original papers and short communications. The journal covers all aspects of pure and applied research on the chemistry as well as on the applications of fluorine, and of compounds or materials where fluorine exercises significant effects. This can include all chemistry research areas (inorganic, organic, organometallic, macromolecular and physical chemistry) but also includes papers on biological/biochemical related aspects of Fluorine chemistry as well as medicinal, agrochemical and pharmacological research. The Journal of Fluorine Chemistry also publishes environmental and industrial papers dealing with aspects of Fluorine chemistry on energy and material sciences. Preparative and physico-chemical investigations as well as theoretical, structural and mechanistic aspects are covered. The Journal, however, does not accept work of purely routine nature. For reviews and special issues on particular topics of fluorine chemistry or from selected symposia, please contact the Regional Editors for further details.