Misc,

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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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.

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