Diberyllocene: xyz-coordinates of optimized structures ...
The complex diberyllocene, CpBeBeCp (Cp = cyclopentadienyl anion), has been the subject of numerous chemical investigations over the past five decades, yet has eluded experimental characterization. Here we report preparation and isolation of the compound by the reduction of beryllocene (BeCp2) with...
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ftdatacite:10.5061/dryad.kwh70rz8n 2024-02-04T10:03:42+01:00 Diberyllocene: xyz-coordinates of optimized structures ... Boronski, Josef Crumpton, Agamemnon Wales, Lewis Aldridge, Simon 2023 https://dx.doi.org/10.5061/dryad.kwh70rz8n https://datadryad.org/stash/dataset/doi:10.5061/dryad.kwh70rz8n en eng Dryad Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode cc0-1.0 FOS Chemical sciences Dataset dataset 2023 ftdatacite https://doi.org/10.5061/dryad.kwh70rz8n 2024-01-05T04:51:50Z The complex diberyllocene, CpBeBeCp (Cp = cyclopentadienyl anion), has been the subject of numerous chemical investigations over the past five decades, yet has eluded experimental characterization. Here we report preparation and isolation of the compound by the reduction of beryllocene (BeCp2) with a dimeric magnesium(I) complex and determination of its structure in the solid state by x-ray crystallography. Diberyllocene acts as a reductant in reactions that form beryllium bonds to aluminum or zinc. Quantum chemical calculations indicate parallels between the electronic structure of diberyllocene and the simple homodiatomic species diberyllium (Be2). ... : Structures of known compounds were optimised from crystallographic data. Hypothetical compounds were generated in Avogadro. The geometry optimizations (B3LYP D3BJ def2-TZVP def2/J) were performed with the ORCA (Revision 5.0.3) programme. D3BJ dispersion corrections were used. Full analytical frequency calculations were performed for the optimized structures to ensure the nature of the stationary points found (minima, no imaginary frequencies). ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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English |
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FOS Chemical sciences |
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FOS Chemical sciences Boronski, Josef Crumpton, Agamemnon Wales, Lewis Aldridge, Simon Diberyllocene: xyz-coordinates of optimized structures ... |
topic_facet |
FOS Chemical sciences |
description |
The complex diberyllocene, CpBeBeCp (Cp = cyclopentadienyl anion), has been the subject of numerous chemical investigations over the past five decades, yet has eluded experimental characterization. Here we report preparation and isolation of the compound by the reduction of beryllocene (BeCp2) with a dimeric magnesium(I) complex and determination of its structure in the solid state by x-ray crystallography. Diberyllocene acts as a reductant in reactions that form beryllium bonds to aluminum or zinc. Quantum chemical calculations indicate parallels between the electronic structure of diberyllocene and the simple homodiatomic species diberyllium (Be2). ... : Structures of known compounds were optimised from crystallographic data. Hypothetical compounds were generated in Avogadro. The geometry optimizations (B3LYP D3BJ def2-TZVP def2/J) were performed with the ORCA (Revision 5.0.3) programme. D3BJ dispersion corrections were used. Full analytical frequency calculations were performed for the optimized structures to ensure the nature of the stationary points found (minima, no imaginary frequencies). ... |
format |
Dataset |
author |
Boronski, Josef Crumpton, Agamemnon Wales, Lewis Aldridge, Simon |
author_facet |
Boronski, Josef Crumpton, Agamemnon Wales, Lewis Aldridge, Simon |
author_sort |
Boronski, Josef |
title |
Diberyllocene: xyz-coordinates of optimized structures ... |
title_short |
Diberyllocene: xyz-coordinates of optimized structures ... |
title_full |
Diberyllocene: xyz-coordinates of optimized structures ... |
title_fullStr |
Diberyllocene: xyz-coordinates of optimized structures ... |
title_full_unstemmed |
Diberyllocene: xyz-coordinates of optimized structures ... |
title_sort |
diberyllocene: xyz-coordinates of optimized structures ... |
publisher |
Dryad |
publishDate |
2023 |
url |
https://dx.doi.org/10.5061/dryad.kwh70rz8n https://datadryad.org/stash/dataset/doi:10.5061/dryad.kwh70rz8n |
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Orca |
genre_facet |
Orca |
op_rights |
Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode cc0-1.0 |
op_doi |
https://doi.org/10.5061/dryad.kwh70rz8n |
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1789971289873580032 |