|
View: |
Part 1: Document Description
|
|
Citation |
|
|---|---|
|
Title: |
Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions" |
|
Identification Number: |
doi:10.18419/darus-2228 |
|
Distributor: |
DaRUS |
|
Date of Distribution: |
2022-03-22 |
|
Version: |
1 |
|
Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/darus-2228, DaRUS, V1 |
|
Citation |
|
|
Title: |
Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions" |
|
Identification Number: |
doi:10.18419/darus-2228 |
|
Authoring Entity: |
Gugeler, Katrin (University of Stuttgart, Institute for Theoretical Chemistry) |
|
Kästner, Johannes (University of Stuttgart, Institute for Theoretical Chemistry) |
|
|
Grant Number: |
358283783 - SFB 1333 |
|
Distributor: |
DaRUS |
|
Access Authority: |
Kästner, Johannes |
|
Depositor: |
Gugeler, Katrin |
|
Date of Deposit: |
2021-11-03 |
|
Holdings Information: |
https://doi.org/10.18419/darus-2228 |
|
Study Scope |
|
|
Keywords: |
Chemistry, Asymmetric Catalysis, Rhodium Catalysis, Anion Exchange, Amphiphilic Film, C-C Coupling, Diene Ligands, Kinetics, Liquid Confinement, Microemulsion, DFT, IBO |
|
Abstract: |
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collected data and the figures with the visualizations of the IBOs are listed. |
|
Kind of Data: |
simulation data |
|
Notes: |
The simulation dataset includes all geometry optimizations including thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations. It is organized as follows: The file includes separate folders sorted by calculation type. |
|
Methodology and Processing |
|
|
Sources Statement |
|
|
Data Access |
|
|
Other Study Description Materials |
|
|
Related Publications |
|
|
Citation |
|
|
Title: |
Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Kästner, Thomas Sottmann, Sabine Laschat. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J. 2021, 27, 16853-16870 |
|
Identification Number: |
10.1002/chem.202102752 |
|
Bibliographic Citation: |
Manuel Kirchhof, Karina Abitaev, Abdulwahab Abouhaileh, Katrin Gugeler, Wolfgang Frey, Anna Zens, Johannes Kästner, Thomas Sottmann, Sabine Laschat. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions. Chem. Eur. J. 2021, 27, 16853-16870 |
|
Label: |
Simulation_data.tgz |
|
Text: |
Simulation dataset including all geometry optimizations with thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations and spreadsheet. Files are in separate folders sorted by calculation type. Each calculation type folder includes a subfolder for each complex. The naming of the complexes is similar as in the publication. |
|
Notes: |
application/x-compressed-tar |