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

DOI

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.

Identifier
DOI https://doi.org/10.18419/darus-1251
Related Identifier IsCitedBy https://doi.org/10.1021/acs.organomet.0c00310
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-1251
Provenance
Creator Gugeler, Katrin; Kästner, Johannes ORCID logo
Publisher DaRUS
Contributor Kästner, Johannes
Publication Year 2021
Funding Reference DFG 358283783 - SFB 1333
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Kästner, Johannes (Universität Stuttgart)
Representation
Resource Type Theoretical Data; Dataset
Format application/x-compressed
Size 772661665; 42490203
Version 1.0
Discipline Chemistry; Natural Sciences