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

Published: 22 November 2022| Version 1 | DOI: 10.17632/k2nm6d6mkw.1
tatsushi nakayama


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.


Steps to reproduce

Calculations were performed at the DFT level with the Becke three-parameter Lee–Yang–Parr functional implemented in the Gaussian 16 Program package. The geometry optimization of prereactive complex, transition state scanning, and intrinsic reaction coordinate were caluculated at applied the standard split-valence triple ζ basis sets augmented by the polarization 3df,2p and diffusion orbitals 6-311+G(3df,2p). The solvent contribution of N,N-dimethylformamide to the reaction with the standard Gibbs free energies was computed by the polarized continuum model under the default settings of Gaussian 16. The internal energies were converted to standard Gibbs energies at 298.15 K using the zero-point energies, thermal correction, and entropy. And the visualization was performed using Gauss View 6, and the data was converted to the video.


Gifu Yakka Daigaku


Theoretical Calculation


Japan Society for the Promotion of Science