H©Li4Au4-：静电相互作用主导的超卤阴离子中的平面四配位氢。

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemistry - A European Journal Pub Date : 2024-11-27 DOI:10.1002/chem.202403790

Dr. Bo Jin, Prof. Dr. Ying-Jin Wang

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引用次数: 0

摘要

几十年来，平面超配位一直吸引着研究人员的目光，但直到最近，氢仍未出现在这一类别中。尽管取得了一些进展，但仍有必要进一步探索平面超配位氢化学这一新兴领域。在此，我们报告了一个含有平面四配位氢（ptH）中心的 D4h 对称 H©Li4Au4- 簇。密度泛函理论（DFT）和 ab initio 计算都表明，设计的 H©Li4Au4- 是一个真正的全局最小值。同时，它还具有出色的动态稳定性。这种稳定性由静电相互作用主导，并通过多中心共价键而非任何芳香性得到加强。有趣的是，它是ptH 团簇中的第一个超卤阴离子，有望进行实验合成和表征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

H©Li4Au4−: Planar Tetracoordinate Hydrogen in an Electrostatic Interaction Dominated Superhalogen Anion

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H©Li4Au4−: Planar Tetracoordinate Hydrogen in an Electrostatic Interaction Dominated Superhalogen Anion

Planar hypercoordination has intrigued researchers for decades, yet hydrogen remained absent from this category until recently. Despite some advancements, further exploration of the emerging field of planar hypercoordinate hydrogen chemistry is still necessary. Herein, we report a D_4h symmetric H©Li₄Au₄⁻ cluster containing a planar tetracoordinate hydrogen (ptH) center. Both density functional theory (DFT) and ab initio calculations revealed that designed H©Li₄Au₄⁻ is a real global minimum. Meanwhile, it also possesses excellent dynamic stability. This stability is dominated by electrostatic interactions, and reinforced by multicenter covalent bonds rather than any aromaticity. Interestingly, it is the first superhalogen anion in the ptH cluster and is expected to experimental synthesis and characterization.

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来源期刊

Chemistry - A European Journal 化学-化学综合

CiteScore

7.90

自引率

4.70%

发文量

1808

审稿时长

1.8 months

期刊介绍： Chemistry—A European Journal is a truly international journal with top quality contributions (2018 ISI Impact Factor: 5.16). It publishes a wide range of outstanding Reviews, Minireviews, Concepts, Full Papers, and Communications from all areas of chemistry and related fields. Based in Europe Chemistry—A European Journal provides an excellent platform for increasing the visibility of European chemistry as well as for featuring the best research from authors from around the world. All manuscripts are peer-reviewed, and electronic processing ensures accurate reproduction of text and data, plus short publication times. The Concepts section provides nonspecialist readers with a useful conceptual guide to unfamiliar areas and experts with new angles on familiar problems. Chemistry—A European Journal is published on behalf of ChemPubSoc Europe, a group of 16 national chemical societies from within Europe, and supported by the Asian Chemical Editorial Societies. The ChemPubSoc Europe family comprises: Angewandte Chemie, Chemistry—A European Journal, European Journal of Organic Chemistry, European Journal of Inorganic Chemistry, ChemPhysChem, ChemBioChem, ChemMedChem, ChemCatChem, ChemSusChem, ChemPlusChem, ChemElectroChem, and ChemistryOpen.