Thermodynamic and spin-delocalization determinants of phenolic antioxidant mechanisms: an ωB97X-D/CPCM study of small phenolic acids and non-phenolic controls

Description

This is the final dataset comprised of eleven phenolic compounds and two non-phenolic controls to which the DFT protocol was applied. Geometries and vibrational frequencies were obtained at the ωB97X-D/def2-SVP level, while gas- and solvent-phase single-point energies were refined at ωB97X-D/def2-TZVP with CPCM water, methanol, and benzene. Gibbs free energies were constructed as ESP + Gcorr, and absolute SPLET/SET-PT free energies were evaluated using literature proton and electron free-energy constants. The dataset identifies HAT as the dominant mechanism in all environments examined.

Steps to reproduce

I used the Q-CHEM application to perform all calculations, employing the w-B97X-D method and the def2-SVP/def2-TZP basis to generate the data.

Institutions

• Cenderawasih University

  Papua, Jayapura

Categories

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