The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/19323839

Yang, Wenjun; Kalavalapalli, Tejas Y.; Krieger, Annika M.; Khvorost, Taras A.; Ivan Yu. Chernyshov et. al. (2022): Dataset for Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19323839.v1

Dataset

• Physical Chemistry (incl. Structural)
• Organic Chemistry
• Inorganic Chemistry

hydrogenation, NMR, pincer complexes, thermodynamics, UV-Vis

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Wenjun Yang , Tejas Y. Kalavalapalli , Annika M. Krieger , Taras A. Khvorost , Ivan Yu. Chernyshov , Manuela Weber , Evgeny A. Uslamin , Evgeny A. Pidko , Georgy Filonenko

 This dataset contains:

- raw NMR data for new compounds used in the publication

- comutational data for calculations presented in the published work

- raw analytical data for catalysis run characterization

- crysallographic data for new complexes

• 2022-04-29 first online, published, posted

4TU.ResearchData

NMR data is in ziped FID Varian format. DFT data is tabulated text and XYZ files all archived in respective folders. Analytical GC data given in PDF report files. IR data is tabulated and assembled in an OPJ project (Origin Pro 2020). Crystallographic data is given in CIF format.

Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

• European Union’s Horizon 2020 research and innovation program (grant agreement No. 725686).

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering
Freie Universität Berlin, Instiut für Chemie und Biochemie, Anorganische Chemie
ITMO University, ChemBio cluster, TheoMAT Group