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).
" authors: - family-names: Kolganov given-names: Alexander orcid: "https://orcid.org/0000-0002-0262-8892" title: "Data Underlying the Publication: Plasmon‐Mediated Organic Photoelectrochemistry Applied to Amination Reactions" keywords: version: 1 identifiers: - type: doi value: 10.4121/fa02d4a9-6d14-459c-a2d2-3e91c29b4e0c.v1 license: CC BY 4.0 date-released: 2024-07-10