Concerted two-proton-coupled electron transfer (2PCET) reaction between pyrogallol and superoxide radical anion

2PCET mechanisms between benzene-1,2,3-triol (pyrogallol) and superoxide radical anion (O2•−) in N,N-dimethylformamide. The 2PCET occurs as an intra-complex reaction after the formation of prereactive complex. This reaction was theoretically obtained using the density functional theory (DFT) level with the Becke three-parameter Lee–Yang–Parr functional.

本数据集描述了N,N-二甲基甲酰胺介质中，苯-1,2,3-三醇（焦棓酚，pyrogallol）与超氧阴离子自由基（O2•−）之间的双质子耦合电子转移（Two Proton-Coupled Electron Transfer，2PCET）反应机制。该双质子耦合电子转移反应在预反应复合物形成后，以复合物内反应的形式发生。本研究采用结合贝克三参数李-杨-帕尔泛函的密度泛函理论（DFT）方法，完成了该反应的理论计算。