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Applying the Jellium model to octacarbonyl metal complexes

The recently reported octacarbonyl metal complexes M(CO)(8) (M = Ca, Sr, Ba) feature interesting bonding structures. In these compounds, the bond order is 7, while accommodating 8 lone pairs of ligands in forming octa-coordinated complexes or ions. Here, by comparing [Ba(CO)(8)](2−) and metal cluste...

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Autores principales: Wang, Kun, Xu, Chang, Li, Dan, Cheng, Longjiu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814474/
https://www.ncbi.nlm.nih.gov/pubmed/36703452
http://dx.doi.org/10.1038/s42004-020-0285-2
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author Wang, Kun
Xu, Chang
Li, Dan
Cheng, Longjiu
author_facet Wang, Kun
Xu, Chang
Li, Dan
Cheng, Longjiu
author_sort Wang, Kun
collection PubMed
description The recently reported octacarbonyl metal complexes M(CO)(8) (M = Ca, Sr, Ba) feature interesting bonding structures. In these compounds, the bond order is 7, while accommodating 8 lone pairs of ligands in forming octa-coordinated complexes or ions. Here, by comparing [Ba(CO)(8)](2−) and metal clusters of [BaBe(8)](2−) analogically, we demonstrate that the Jellium model can not only be applied on metal clusters, but is also a useful tool to understand the electronic structures of [M(CO)(8)](q) (M, q = Ca, 2−; Sc, 1−; Ti, 0; V, 1+; Cr, 2+; Ba, 2−). By applying the Jellium model, we find that a 20-e model with the configuration |1S(2)|1P(6)|1D(10)|1F(2)| is an appropriate description of the valence bonding structures of M(CO)(8) species, where each coordinative bond contains 7/8ths of the bonding orbitals and 1/8th non-bonding orbitals.
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spelling pubmed-98144742023-01-10 Applying the Jellium model to octacarbonyl metal complexes Wang, Kun Xu, Chang Li, Dan Cheng, Longjiu Commun Chem Article The recently reported octacarbonyl metal complexes M(CO)(8) (M = Ca, Sr, Ba) feature interesting bonding structures. In these compounds, the bond order is 7, while accommodating 8 lone pairs of ligands in forming octa-coordinated complexes or ions. Here, by comparing [Ba(CO)(8)](2−) and metal clusters of [BaBe(8)](2−) analogically, we demonstrate that the Jellium model can not only be applied on metal clusters, but is also a useful tool to understand the electronic structures of [M(CO)(8)](q) (M, q = Ca, 2−; Sc, 1−; Ti, 0; V, 1+; Cr, 2+; Ba, 2−). By applying the Jellium model, we find that a 20-e model with the configuration |1S(2)|1P(6)|1D(10)|1F(2)| is an appropriate description of the valence bonding structures of M(CO)(8) species, where each coordinative bond contains 7/8ths of the bonding orbitals and 1/8th non-bonding orbitals. Nature Publishing Group UK 2020-03-26 /pmc/articles/PMC9814474/ /pubmed/36703452 http://dx.doi.org/10.1038/s42004-020-0285-2 Text en © The Author(s) 2020 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Wang, Kun
Xu, Chang
Li, Dan
Cheng, Longjiu
Applying the Jellium model to octacarbonyl metal complexes
title Applying the Jellium model to octacarbonyl metal complexes
title_full Applying the Jellium model to octacarbonyl metal complexes
title_fullStr Applying the Jellium model to octacarbonyl metal complexes
title_full_unstemmed Applying the Jellium model to octacarbonyl metal complexes
title_short Applying the Jellium model to octacarbonyl metal complexes
title_sort applying the jellium model to octacarbonyl metal complexes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814474/
https://www.ncbi.nlm.nih.gov/pubmed/36703452
http://dx.doi.org/10.1038/s42004-020-0285-2
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