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Part 1: Document Description
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Citation |
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Title: |
Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules" |
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Identification Number: |
doi:10.18419/darus-3310 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-08-11 |
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Version: |
1 |
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Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/darus-3310, DaRUS, V1 |
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Citation |
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Title: |
Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules" |
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Identification Number: |
doi:10.18419/darus-3310 |
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Authoring Entity: |
Gugeler, Katrin (University of Stuttgart, Institute for Theoretical Chemistry) |
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Kästner, Johannes (University of Stuttgart, Institute for Theoretical Chemistry) |
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Other identifications and acknowledgements: |
Gugeler, Katrin |
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Grant Number: |
358283783 - SFB 1333 |
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Distributor: |
DaRUS |
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Access Authority: |
Kästner, Johannes |
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Depositor: |
Gugeler, Katrin |
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Date of Deposit: |
2022-12-15 |
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Holdings Information: |
https://doi.org/10.18419/darus-3310 |
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Study Scope |
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Keywords: |
Chemistry, Asymmetric Catalysis, Rhodium Catalysis, Diene Ligands, Confinement, Phosphine, Probe Molecules, NMR Spectroscopy |
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Topic Classification: |
Heterogeneous Catalysis |
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Abstract: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the publication. All calculations were performed in Turbomole via Chemshell and the collected data is processed in the spreadsheet. The optimized geometries are named geom_opt.xyz and the resulting conformers from the conformational sampling can be found in the file crest_conformers.xyz. The single-point energies can be found in the out-files. |
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Kind of Data: |
simulation data |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat and Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 13, 410-425, 2023. |
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Identification Number: |
10.1039/d2cy01578a |
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Bibliographic Citation: |
Carolin Rieg, Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Lukas Stein, Klaus Dirnberger, Wolfgang Frey, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner, Sabine Ludwigs, Sabine Laschat and Michael Dyballa. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules. Catal. Sci. Technol. 13, 410-425, 2023. |
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Label: |
calculations.tgz |
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Text: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling data. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the structures in the publication. Each folder contains all calculations belonging to the structure it is named after. The spreadsheet contains all processed results. |
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Notes: |
application/x-compressed-tar |