Penotti, Fabio E., Cooper, David L., Karadakov, Peter B. orcid.org/0000-0002-2673-6804 et al. (1 more author) (2020) Nature of the chemical bonding in D3h [MH3M]+ cations (M = Be, Mg). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. e26183. ISSN 0020-7608
Abstract
Motivated by the particularly short metal-metal distance that has been predicted for the D3h [BeH3Be]+ cation, comparable to those anticipated for triple bonds, we investigate the nature of the bonding interactions in the D3h [MH3M]+ cations (M = Be, Mg). CCSD(T)/cc-pVQZ calculations are used to determine optimized geometries for all of the various species, including those “capped” by He or Ne atoms (as proxies for an inert gas matrix). The primary tools that are then used to investigate the nature of the chemical bonding are spin-coupled generalized valence bond calculations and the analysis of localized natural orbitals and of domain-averaged Fermi holes. The various results for all of the systems considered indicate the presence of highly polar three-center two-electron M─H─M bonding character instead of any significant direct metal-metal bonding.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 Wiley Periodicals, Inc. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Keywords: | domain-averaged Fermi hole analysis,localized natural orbitals,spin-coupled generalized valence bond (SCGVB) calculations,three-center two-electron bonding,ultrashort metal-metal distances |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 11 May 2020 15:40 |
Last Modified: | 21 Nov 2024 00:41 |
Published Version: | https://doi.org/10.1002/qua.26183 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1002/qua.26183 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:160584 |