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11 to 20 of 171 Results

Data for "A simplified approach for the metal-free polymerization of propylene oxide" Jul 28, 2023 - SFB 1333 - Naumann group, IPOC-MSF Vogler, Charlotte, 2023, "Data for "A simplified approach for the metal-free polymerization of propylene oxide"", https://doi.org/10.18419/DARUS-1445, DaRUS, V1 NMR and GPC raw data of the polyethers prepared in this study are provided via this dataset. The data is organized according to Tables (and specific Table entries) as found in the paper. The NMR raw data allows for calculation of the average block lengths. GPC data provides information about sample purity.
Publication data for: "Potential of triphenylphosphine as solid-state NMR probe for studying the noble metal distribution on porous supports - data from Dyballa group" Mar 9, 2021 - SFB 1333 C1 - Dyballa group, ITC Dyballa, Michael, 2021, "Publication data for: "Potential of triphenylphosphine as solid-state NMR probe for studying the noble metal distribution on porous supports - data from Dyballa group"", https://doi.org/10.18419/DARUS-1333, DaRUS, V1 All primary data files and processed data of the journal article from Dyballa group. NMR files are uploaded as jcampdx data.
Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes Feb 3, 2025 - SFB 1333 C4 - Kästner group, ITheoC Haid, Severin; Kästner, Johannes, 2025, "Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes", https://doi.org/10.18419/DARUS-4734, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in the referenced paper. The calculations for each system can be found in the directory named after the monomer and the subdirectory named after the catalyst. All structures a...
Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions Aug 31, 2023 - SFB 1333 B6 - Peters group, IOC Peters, Rene, 2023, "Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions", https://doi.org/10.18419/DARUS-3370, DaRUS, V1 description of synthetic efforts, spectroscopic data of all new compounds, EPR data of catalysts and potential catalytic intermediates, Xray data of reaction products and complexes; for interpretation of data see the manuscript
Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Dyballa Dec 28, 2020 - SFB 1333 C1 - Dyballa group, ITC Dyballa, Michael, 2020, "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Dyballa", https://doi.org/10.18419/DARUS-1166, DaRUS, V1 Solid state NMR data for the immobilized catalyst. Primary data files and processed data of the journal article from the Dyballa group.
Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles" Apr 5, 2021 - SFB 1333 C2 - Ringenberg group, IAC Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark, 2021, "Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"", https://doi.org/10.18419/DARUS-1172, DaRUS, V1 The data contained within comes from the report concerning the coordination of rhenium complexes to tetrazine ligand in [ReCl(CO)3(TzPy)] [1] (TzPy = 3-(2-pyridyl)-1,2,4,5-tetrazine) and the rates of addition of different dienophiles to the tetrazine. Tetrazine coordination lowers the DS‡ contribution to DeltaG‡ for iEDDA addition.
Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes" Aug 15, 2023 - SFB 1333 - Naumann group, IPOC-MSF Buchmeiser, Michael; Imbrich, Dominik; Wang, Dongren; Naumann, Stefan, 2023, "Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes"", https://doi.org/10.18419/DARUS-3664, DaRUS, V1 This dataset provides 1H and 13C NMR raw data for the isolable catalysts W2, W5, W6 and W7 described in the publication "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes".
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group Apr 15, 2021 - SFB 1333 C4 - Kästner group, ITheoC Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/DARUS-1246, DaRUS, V1 All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.
Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine Jul 5, 2021 - SFB 1333 C2 - Ringenberg group, IAC Schnierle, Marc; Leimkühler, Marie; Ringenberg, Mark, 2021, "Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine", https://doi.org/10.18419/DARUS-1181, DaRUS, V1 The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics, electrochemical and spectroelectrochemistry data are provided.
Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory" Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/DARUS-3669, DaRUS, V1 In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README file with a more detailed description on content of the dataset.

Data for "A simplified approach for the metal-free polymerization of propylene oxide"

Jul 28, 2023 - SFB 1333 - Naumann group, IPOC-MSF

Vogler, Charlotte, 2023, "Data for "A simplified approach for the metal-free polymerization of propylene oxide"", https://doi.org/10.18419/DARUS-1445, DaRUS, V1

NMR and GPC raw data of the polyethers prepared in this study are provided via this dataset. The data is organized according to Tables (and specific Table entries) as found in the paper. The NMR raw data allows for calculation of the average block lengths. GPC data provides information about sample purity.

Publication data for: "Potential of triphenylphosphine as solid-state NMR probe for studying the noble metal distribution on porous supports - data from Dyballa group"

Mar 9, 2021 - SFB 1333 C1 - Dyballa group, ITC

Dyballa, Michael, 2021, "Publication data for: "Potential of triphenylphosphine as solid-state NMR probe for studying the noble metal distribution on porous supports - data from Dyballa group"", https://doi.org/10.18419/DARUS-1333, DaRUS, V1

All primary data files and processed data of the journal article from Dyballa group. NMR files are uploaded as jcampdx data.

Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes

Feb 3, 2025 - SFB 1333 C4 - Kästner group, ITheoC

Haid, Severin; Kästner, Johannes, 2025, "Replication Data for: Origin of Stereoselectivity in Ring Opening Metathesis Polymerization with Cationic Molybdenum Imido Alkylidene CAAC Complexes", https://doi.org/10.18419/DARUS-4734, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimizations and preceding CREST calculations for the first monomer along the mechanism described in the referenced paper. The calculations for each system can be found in the directory named after the monomer and the subdirectory named after the catalyst. All structures a...

Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions

Aug 31, 2023 - SFB 1333 B6 - Peters group, IOC

Peters, Rene, 2023, "Replication Data for: A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4-Additions", https://doi.org/10.18419/DARUS-3370, DaRUS, V1

description of synthetic efforts, spectroscopic data of all new compounds, EPR data of catalysts and potential catalytic intermediates, Xray data of reaction products and complexes; for interpretation of data see the manuscript

Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Dyballa

Dec 28, 2020 - SFB 1333 C1 - Dyballa group, ITC

Dyballa, Michael, 2020, "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Dyballa", https://doi.org/10.18419/DARUS-1166, DaRUS, V1

Solid state NMR data for the immobilized catalyst. Primary data files and processed data of the journal article from the Dyballa group.

Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"

Apr 5, 2021 - SFB 1333 C2 - Ringenberg group, IAC

Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark, 2021, "Data For Publication "Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles"", https://doi.org/10.18419/DARUS-1172, DaRUS, V1

The data contained within comes from the report concerning the coordination of rhenium complexes to tetrazine ligand in [ReCl(CO)3(TzPy)] [1] (TzPy = 3-(2-pyridyl)-1,2,4,5-tetrazine) and the rates of addition of different dienophiles to the tetrazine. Tetrazine coordination lowers the DS‡ contribution to DeltaG‡ for iEDDA addition.

Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes"

Aug 15, 2023 - SFB 1333 - Naumann group, IPOC-MSF

Buchmeiser, Michael; Imbrich, Dominik; Wang, Dongren; Naumann, Stefan, 2023, "Data for "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes"", https://doi.org/10.18419/DARUS-3664, DaRUS, V1

This dataset provides 1H and 13C NMR raw data for the isolable catalysts W2, W5, W6 and W7 described in the publication "Betainic and ionic tungsten (VI) imido alkylidene N-heterocyclic olefin complexes".

Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

Apr 15, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/DARUS-1246, DaRUS, V1

All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory.

Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine

Jul 5, 2021 - SFB 1333 C2 - Ringenberg group, IAC

Schnierle, Marc; Leimkühler, Marie; Ringenberg, Mark, 2021, "Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II)]+, Redox Noninnocence and Dienophile Addition to Coordinated Tetrazine", https://doi.org/10.18419/DARUS-1181, DaRUS, V1

The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics, electrochemical and spectroelectrochemistry data are provided.

Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"

Aug 24, 2023 - SFB 1333 C4 - Kästner group, ITheoC

Hückmann, Lukas; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory"", https://doi.org/10.18419/DARUS-3669, DaRUS, V1

In this dataset, all simulation data are listed. That includes all geometry optimized structures as xyz-files and all input-files for the calculations as chm-files. The files are named according to the nomenclature in the publication. Furthermore, the dataset includes a README file with a more detailed description on content of the dataset.

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