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Part 1: Document Description
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Citation |
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Title: |
Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group |
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Identification Number: |
doi:10.18419/darus-1251 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-04-20 |
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Version: |
1 |
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Bibliographic Citation: |
Gugeler, Katrin; Kästner, Johannes, 2021, "Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group", https://doi.org/10.18419/darus-1251, DaRUS, V1 |
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Citation |
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Title: |
Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group |
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Identification Number: |
doi:10.18419/darus-1251 |
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Authoring Entity: |
Gugeler, Katrin (Universität Stuttgart) |
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Kästner, Johannes (Universität Stuttgart) |
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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: |
2021 |
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Holdings Information: |
https://doi.org/10.18419/darus-1251 |
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Study Scope |
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Keywords: |
Chemistry, 1,4-Addition, Monomer, X-ray Absorption Spectroscopy, Rhodium Catalysis, 1,2-Addition, Dimer, Theoretical Calculations |
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Topic Classification: |
Density-Functional Theory |
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Abstract: |
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file "1_4_addition.tgz" includes all calculations for the 1,4-addition of cyclic enones for all different binding modes. That includes geometry optimizations, transition state searches and single-point energy calculations. |
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Kind of Data: |
Theoretical 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: |
M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. |
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Identification Number: |
10.1021/acs.organomet.0c00310 |
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Bibliographic Citation: |
M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. |
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Label: |
1_4_addition.tgz |
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Text: |
Calculations of 1,4-addition |
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Notes: |
application/x-compressed |
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Label: |
complex_solvation.tgz |
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Text: |
Calculations of complex solvation |
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Notes: |
application/x-compressed |