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Part 1: Document Description
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Citation |
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Title: |
Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis" |
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Identification Number: |
doi:10.18419/darus-3561 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2023-10-31 |
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Version: |
1 |
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Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"", https://doi.org/10.18419/darus-3561, DaRUS, V1 |
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Citation |
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Title: |
Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis" |
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Identification Number: |
doi:10.18419/darus-3561 |
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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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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: |
2023-06-20 |
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Holdings Information: |
https://doi.org/10.18419/darus-3561 |
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Study Scope |
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Keywords: |
Chemistry, Rh Complex, Linker Effects, Immobilization, Density Functional Theory |
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Topic Classification: |
Asymmetric Catalysis |
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Abstract: |
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named "geom_opt.xyz", all input-files "*.chm" and all output-files "*.out" The folders in the file are named "entry_x" according to the table S10 in the SI of the publication. One folder includes all calculations belonging to the same ligand. |
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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: |
Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, Elliot Nicholas, Roland Schoch, Charlotte Vogler, Shravan R. Kousik, Anna Zens, Bernd Plietker, Petia Atanasova, Stefan Naumann, Matthias Bauer, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner and Sabine Laschat. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., 2023,13, 3709-3724. |
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Identification Number: |
10.1039/D3CY00381G |
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Bibliographic Citation: |
Manuel Kirchhof, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, Elliot Nicholas, Roland Schoch, Charlotte Vogler, Shravan R. Kousik, Anna Zens, Bernd Plietker, Petia Atanasova, Stefan Naumann, Matthias Bauer, Johanna R. Bruckner, Yvonne Traa, Johannes Kästner and Sabine Laschat. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catal. Sci. Technol., 2023,13, 3709-3724. |
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Label: |
calculations.tgz |
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Text: |
In this dataset, all calculation data are listed. This dataset is structured according to the different entries of the table S10 of the SI of the publication. For each entry, the folders are named according to the different studied coordination modes. In each coordination mode folder are the subfolders with the conformationaml sampling and the geometry optimizations and single-point energies for the studied conformers. |
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Notes: |
application/x-compressed-tar |