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DOI: 10.4121/14571984

Pidko, Evgeny; Krieger, Annika; Kalikadien, Adarsh (2021): Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/14571984.v1

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Categories

• Physical Chemistry (incl. Structural)
• Organic Chemistry
• Theoretical and Computational Chemistry
• Inorganic Chemistry

Keywords

Computational Chemistry data-driven research DFT calculation results Gibbs Free Energy High-Throughput Analysis hydrogenation catalyst Linear Scaling Relationships manganese catalysis pincer complex pincer ligand backbone xtb

Licence

CC0

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by Evgeny Pidko , Annika Krieger , Adarsh Kalikadien

Complete dataset for the publication "Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes " by Annika M. Krieger, Vivek Sinha, Adarsh V. Kalikadien, Evgeny A. Pidko in ZAAC (Zeitschrift für anorganische und allgemeine Chemie)
- data for all figures / tables in the main text- data for all figures / tables of the supporting information- xyz coordinates of all DFT- and xTB-optimized structures of Mn pincer complexes

History

• 2021-05-12 first online, published, posted

Publisher

4TU.ResearchData

Associated peer-reviewed publication

Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes

Funding

• Death and Life of Catalysts: a Theory-Guided Unified Approach for Non-Critical Metal Catalyst Development (grant code 725686) [more info...] European Research Council
• Netherlands Organization for Scientific Research (NWO)

Organizations

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