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
K. Gugeler, and J. Kästner. Dataset, (2021)Related to: 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. doi: 10.1021/acs.organomet.0c00310.
DOI: 10.18419/darus-1251
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.
Related to: 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. doi: 10.1021/acs.organomet.0c00310
%0 Generic
%1 gugeler2021publication
%A Gugeler, Katrin
%A Kästner, Johannes
%D 2021
%K darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie
%R 10.18419/darus-1251
%T 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
%X 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.
@misc{gugeler2021publication,
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.},
added-at = {2022-03-08T18:43:13.000+0100},
affiliation = {Gugeler, Katrin/Universität Stuttgart, Kästner, Johannes/Universität Stuttgart},
author = {Gugeler, Katrin and Kästner, Johannes},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/245e8f3d156b0ba8bf73fdf93f27ba6c3/unibiblio},
doi = {10.18419/darus-1251},
howpublished = {Dataset},
interhash = {d737de872038bd9e39b84da8ec4aec33},
intrahash = {45e8f3d156b0ba8bf73fdf93f27ba6c3},
keywords = {darus mult ubs_10003 ubs_10018 ubs_20003 ubs_20023 ubs_30039 ubs_30203 ubs_40065 unibibliografie},
note = {Related to: 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. doi: 10.1021/acs.organomet.0c00310},
orcid-numbers = {Kästner, Johannes/0000-0001-6178-7669},
timestamp = {2022-06-02T07:24:57.000+0200},
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},
year = 2021
}