Data Underlying the Publication: Plasmon‐Mediated Organic Photoelectrochemistry Applied to Amination Reactions

doi: 10.4121/fa02d4a9-6d14-459c-a2d2-3e91c29b4e0c.v1
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/fa02d4a9-6d14-459c-a2d2-3e91c29b4e0c
Datacite citation style:
Alexander Kolganov (2024): Data Underlying the Publication: Plasmon‐Mediated Organic Photoelectrochemistry Applied to Amination Reactions. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/fa02d4a9-6d14-459c-a2d2-3e91c29b4e0c.v1
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Dataset

This dataset consists of density functional theory (DFT) calculated pathways for anisole interaction with a Pt (111) surface and the amination of anisole with pyrazole in solution. The goal of the DFT studies was to demonstrate why the amination of anisole with pyrazole on the Pt electrode occurred in the para- position. The calculated data revealed that the initial amination stage on the surface of Pt (111) was indeed preferable in the para- position, while in solution, the reaction favored the ortho- pathway, which is consistent with experiments. The data provided consist of the geometries of the structures under study, optimized with the computational chemistry packages ORCA (for the simulation of molecules in solution) and CP2K (for the simulation of the structures on the platinum surface).

 

history
  • 2024-07-10 first online, published, posted
publisher
4TU.ResearchData
format
.xyz
organizations
TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering

DATA

files (1)