Data underlying the publication: Revealing catalyst-substrate interactions in Rh-catalyzed hydrogenation with methyl 2-acetamido-acrylate and bidentate phosphine ligands

Datacite citation style

Baidun, Margareth S.; Kalikadien, Adarsh V.; Pidko, Evgeny (2024): Data underlying the publication: Revealing catalyst-substrate interactions in Rh-catalyzed hydrogenation with methyl 2-acetamido-acrylate and bidentate phosphine ligands. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/ce7fb6ee-a10c-44c8-91c0-1d55d55882e3.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

In this research we investigated catalyst-substrate interactions for a Rh-catalyzed hydrogenation reaction. The dataset contains the input and output for DFT optimization performed with Gaussian 16, next to the input and output of conformer searching done via the open-source CREST tool. Additionally, the dataset contains the data and code needed to reproduce each analysis and figure as shown in the publication. Specific details on what each folder contains can be found in the readme.

History

  • 2024-02-20 first online, published, posted

Publisher

4TU.ResearchData

Format

DFT output: log files, CREST output: folder per ligand, code: .py, numerical data: .csv

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering

DATA

Files (3)