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

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 <em>para-</em> position. The calculated data revealed that the initial amination stage on the surface of Pt (111) was indeed preferable in the <em>para-</em> position, while in solution, the reaction favored the <em>ortho-</em> 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).

本数据集包含经密度泛函理论（density functional theory, DFT）计算得到的两类反应路径：其一为苯甲醚与铂(111)晶面的相互作用路径，其二为溶液相中苯甲醚与吡唑的胺化反应路径。本次DFT研究的目标是阐明铂电极上苯甲醚与吡唑的胺化反应优先发生在对位（para-）的内在机制。计算结果显示，铂(111)晶面表面的初始胺化步骤确实优先发生在对位；而在溶液相中，该反应则更倾向于邻位（ortho-）路径，这一结论与实验结果一致。本数据集包含所研究体系的结构几何构型，这些构型分别通过计算化学软件包ORCA（用于溶液相分子模拟）与CP2K（用于铂表面结构模拟）优化得到。