D        5h H©Cu5H5−: a covalently bonded planar pentacoordinate hydrogen star

Li-Xia Bai; Yan-Xia Jin; Mesías Orozco-Ic; Gabriel Merino; Jin-Chang Guo

doi:10.1039/D4CC05041J

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D_5h H©Cu₅H₅⁻: a covalently bonded planar pentacoordinate hydrogen star†

Li-Xia Bai,

^a Yan-Xia Jin,^a Mesías Orozco-Ic,

^b Gabriel Merino

*^c and Jin-Chang Guo

*^a

Author affiliations

* Corresponding authors

^a Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China
E-mail: guojc@sxu.edu.cn

^b Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, 62210 Cuernavaca, Mexico

^c Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida, Yuc, Mexico
E-mail: gmerino@cinvestav.mx

Abstract

A D_5h hydrocopper H©Cu₅H₅⁻ star with planar pentacoordinate hydrogen (ppH) was designed. This structure is the global minimum, exhibiting dynamic stability. Its planar geometry is supported by five peripheral Cu–H–Cu 3c–2e σ-bonds and a central 6c–2e σ-bond. Unlike the ionic H©Li₅H₅⁻ cluster, H©Cu₅H₅⁻ features covalent multicenter bonding.

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Article information

DOI: https://doi.org/10.1039/D4CC05041J
Article type: Communication
Submitted: 27 Sep 2024
Accepted: 14 Nov 2024
First published: 20 Nov 2024

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Chem. Commun., 2024,60, 14996-14999

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L. Bai, Y. Jin, M. Orozco-Ic, G. Merino and J. Guo, Chem. Commun., 2024, 60, 14996 DOI: 10.1039/D4CC05041J

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