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Photoelectron Spectroscopy and Theoretical Studies of Ge6MnO Cluster with a MnV≡O Unit Interacting with a Double Aromatic Ge64– Ligand

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posted on 2022-12-19, 08:33 authored by Li-Juan Zhao, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng
The structures and chemical bonding of Ge6MnO are investigated using anion photoelectron spectroscopy and theoretical calculations. The lowest energy structure of Ge6MnO is found to have a C5v symmetric structure with an O atom attached to a pentagonal bipyramidal MnGe6. Chemical bonding analyses reveal that Ge6MnO can be considered as a [MnVO]3+[Ge64–] complex with two unpaired 3d electrons on Mn. The Ge64– ligand is highly stable in Ge6MnO and exhibits double aromaticity with 10 delocalized σ electrons and 6 delocalized π electrons. Our calculations show that the Ge64– ligand could also form [CrIVO]2+[Ge64–] in Na2Ge6CrO and [FeIVO]2+[Ge64–] in Na2Ge6FeO. The results suggest the possibility of designing and synthesizing a series of stable high-valent metal oxide anionic species with the composition [MO]n+[Ge64–] in the gas phase or in the salt-stabilized bulk solid materials.

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