SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

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Deposit Date: 2020

1 to 9 of 9 Results

Replication Data for: "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization" Nov 13, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Ziegler, Felix, 2023, "Replication Data for: "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization"", https://doi.org/10.18419/darus-1169, DaRUS, V1 This paper addresses the synthesis of macrocyclic molecules by a spatial confinement effect in SBA-15. Various aspects such as concentration dependence, substrate size and temperature dependence have been discussed. Article PDF, submitted and accepted version, Figures and ChemDra...
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.
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects' Apr 29, 2021 - Molecular Simulation Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...
Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach" Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"", https://doi.org/10.18419/darus-1162, DaRUS, V1 All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.
Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC Kästner, Johannes; Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1 All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.
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 lower...
Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions' Feb 10, 2021 - Molecular Simulation Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/darus-1170, DaRUS, V1 This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added.
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.
Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Buchmeiser Dec 23, 2020 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Ziegler, Felix, 2020, "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Buchmeiser", https://doi.org/10.18419/darus-832, DaRUS, V1 This paper addresses the synthesis of macrocyclic molecules by a spatial confinement effect in SBA-15. Various aspects such as concentration dependence, substrate size and temperature dependence have been discussed. In the attached data you will find all NMR spectra of the perfor...

Replication Data for: "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization"

Nov 13, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Ziegler, Felix, 2023, "Replication Data for: "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization"", https://doi.org/10.18419/darus-1169, DaRUS, V1

This paper addresses the synthesis of macrocyclic molecules by a spatial confinement effect in SBA-15. Various aspects such as concentration dependence, substrate size and temperature dependence have been discussed. Article PDF, submitted and accepted version, Figures and ChemDra...

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.

Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'

Apr 29, 2021 - Molecular Simulation

Kobayashi, Takeshi; Kraus, Hamzeh; Hansen, Niels; Fyta, Maria, 2021, "Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects'", https://doi.org/10.18419/darus-1138, DaRUS, V1

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. The data of the final NVT production simulation run are stored for t...

Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"

Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Kästner, Johannes; Kesharwani, Manoj Kumar, 2021, "Publication data from the Simulation part for: "Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-Ray, XAS, XES, DFT, Moessbauer and Catalysis Approach"", https://doi.org/10.18419/darus-1162, DaRUS, V1

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory.

Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Apr 13, 2021 - SFB 1333 C4 - Kästner group, ITheoC

Kästner, Johannes; Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given in one directory.

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 lower...

Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'

Feb 10, 2021 - Molecular Simulation

Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/darus-1170, DaRUS, V1

This dataset contains Jupiter Notebooks and the necessary structure files needed for generating the pore systems discussed in the related publication. Additionally, high-resolution figures discussed in the paper are added.

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.

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

Dec 23, 2020 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Ziegler, Felix, 2020, "Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization Data Buchmeiser", https://doi.org/10.18419/darus-832, DaRUS, V1

This paper addresses the synthesis of macrocyclic molecules by a spatial confinement effect in SBA-15. Various aspects such as concentration dependence, substrate size and temperature dependence have been discussed. In the attached data you will find all NMR spectra of the perfor...

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