SFB 1333 "Molecular heterogeneous catalysis in confined geometries"

All primary data files of published research from CRC 1333, e.g. from journal articles.

SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

SFB 1333 C1 - Dyballa group, ITC

SFB 1333 C5 - Groß/ Hansen group, ITT

SFB 1333 C4 - Kästner group, ITheoC

SFB 1333 A4 - Traa group, ITC

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1 to 10 of 129 Results

Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization' Mar 20, 2020 - Molecular Simulation Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2 This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface...
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...
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.
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.
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.
Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group" Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1 Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...
Replication Data for: Synthesis of Tungsten(VI) Imido Alkylidene Bispyrrolide Complexes via the Isocyanate Route Mar 19, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Musso, Janis; Benedikter, Mathis; Gebel, Paul; Elser, Iris; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Replication Data for: Synthesis of Tungsten(VI) Imido Alkylidene Bispyrrolide Complexes via the Isocyanate Route", https://doi.org/10.18419/darus-1670, DaRUS, V1 A general route to tungsten(VI) imido alkylidene bispyrrolide complexes via the extrusion of CO2 from the reaction of one equivalent of an aryl isocyanate with WOCl4 to form the corresponding imido complexes is reported. The Dataset contains the NMR spectra of figures S1 and S2 (...
Publication data for: "Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes via Hydrolysis of Cationic Alkylidyne Progenitors" Mar 23, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Hauser, Philipp Manuel; Musso, Janis; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Publication data for: "Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes via Hydrolysis of Cationic Alkylidyne Progenitors"", https://doi.org/10.18419/darus-1772, DaRUS, V1 All primary data files and processed data of the journal article from Buchmeiser group, in which cationic tungsten oxo NHC complexes are synthesized via hydrolysis of cationic alkylidyne NHC complexes. NMR data of all pure compounds and NMR experiments. Gc-MS data of Metathesis r...
Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst Mar 25, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael; Kästner, Johannes, 2021, "Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst", https://doi.org/10.18419/darus-1714, DaRUS, V1 DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) catalyst with α,ω-dienes.The 1H NMR spectrum of the reaction between [Mo(N-2,6-Me2-C6H3)(CHCMe2...
Data for "Cationic Tungsten Alkylidyne N‐Heterocyclic Carbene Complexes: Synthesis and Reactivity in Alkyne Metathesis" Mar 26, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF Hauser, Philipp Manuel; van der Ende, Melita; Groos, Jonas; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2021, "Data for "Cationic Tungsten Alkylidyne N‐Heterocyclic Carbene Complexes: Synthesis and Reactivity in Alkyne Metathesis"", https://doi.org/10.18419/darus-1679, DaRUS, V1 All primary data files and processed data of the journal article from Buchmeiser group. Productivities in alkyne metathesis reactions (Paper, Table 1) was examined via gas-chromatography / mass spectrometry analysis and can be found in the GC-MS data folder. Novel complexes were...

Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'

Mar 20, 2020 - Molecular Simulation

Kraus, Hamzeh; Rybka, Julia, 2019, "Supplementary material for 'Olefin metathesis in confined geometries: a biomimetic approach towards selective macrocyclization'", https://doi.org/10.18419/darus-477, DaRUS, V2

This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for two simulations - an unmodified pore with a silanol surface and a modified pore with an unpolar DMDMS surface...

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...

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.

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.

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.

Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"

Mar 12, 2021 - SFB 1333 C1 - Dyballa group, ITC

Rieg, Carolin, 2021, "Publication data for: "Noble metal location in porous supports determined by reaction with phosphines - data from Dyballa group"", https://doi.org/10.18419/darus-1253, DaRUS, V1

Different phosphines (PR3, R= phenyl, 4-methoxyphenyl) are demonstrated to be useful probe molecules for the spatial location and quantification of noble metal (NM) atoms within mesoporous and microporous support materials, such as silica A200, mesoporous SBA-15, and different ze...

Replication Data for: Synthesis of Tungsten(VI) Imido Alkylidene Bispyrrolide Complexes via the Isocyanate Route

Mar 19, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Musso, Janis; Benedikter, Mathis; Gebel, Paul; Elser, Iris; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Replication Data for: Synthesis of Tungsten(VI) Imido Alkylidene Bispyrrolide Complexes via the Isocyanate Route", https://doi.org/10.18419/darus-1670, DaRUS, V1

A general route to tungsten(VI) imido alkylidene bispyrrolide complexes via the extrusion of CO2 from the reaction of one equivalent of an aryl isocyanate with WOCl4 to form the corresponding imido complexes is reported. The Dataset contains the NMR spectra of figures S1 and S2 (...

Publication data for: "Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes via Hydrolysis of Cationic Alkylidyne Progenitors"

Mar 23, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Hauser, Philipp Manuel; Musso, Janis; Frey, Wolfgang; Buchmeiser, Michael, 2021, "Publication data for: "Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes via Hydrolysis of Cationic Alkylidyne Progenitors"", https://doi.org/10.18419/darus-1772, DaRUS, V1

All primary data files and processed data of the journal article from Buchmeiser group, in which cationic tungsten oxo NHC complexes are synthesized via hydrolysis of cationic alkylidyne NHC complexes. NMR data of all pure compounds and NMR experiments. Gc-MS data of Metathesis r...

Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst

Mar 25, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael; Kästner, Johannes, 2021, "Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst", https://doi.org/10.18419/darus-1714, DaRUS, V1

DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) catalyst with α,ω-dienes.The 1H NMR spectrum of the reaction between [Mo(N-2,6-Me2-C6H3)(CHCMe2...

Data for "Cationic Tungsten Alkylidyne N‐Heterocyclic Carbene Complexes: Synthesis and Reactivity in Alkyne Metathesis"

Mar 26, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF

Hauser, Philipp Manuel; van der Ende, Melita; Groos, Jonas; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2021, "Data for "Cationic Tungsten Alkylidyne N‐Heterocyclic Carbene Complexes: Synthesis and Reactivity in Alkyne Metathesis"", https://doi.org/10.18419/darus-1679, DaRUS, V1

All primary data files and processed data of the journal article from Buchmeiser group. Productivities in alkyne metathesis reactions (Paper, Table 1) was examined via gas-chromatography / mass spectrometry analysis and can be found in the GC-MS data folder. Novel complexes were...

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