DFT calculations, Concerted Two-proton-coupled Electron Transfer (2PCET) between Piceatannol and Electrogenerated Superoxide in N,N-Dimethylformamide

Description

2PCET mechanisms between 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol (piceatannnol) and superoxide radical anion (O2•−) in N,N-dimethylformamide. This reaction was theoretically obtained using the density functional theory (DFT) level with B3LYP, M06-2X, and TPSSh functionals, implemented in the Gaussian 16 Program package.

Steps to reproduce

In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization d,p and diffusion orbitals 6-311+G(d,p). The polarized continuum model (PCM) was employed for the solvent contribution of DMF to the standard Gibbs free energies 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. The electrons and spins were obtained using the natural bond orbital (NBO) technique in the population analysis.

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