The proton affinities (PAs) for
the benzenesulfonic acid, benzoic, and phenol, connected to the different
functional groups considered in this study (Ph-SO3H, Ph-COOH,
and Ph-OH), were computed using DFT within the AMS2021 suite,46 ,47 (link) with the hybrid B3LYP functional,54 (link)−57 (link) including D3(BJ) dispersion correction58 (link),59 (link) and the TZP basis set, both in vacuum and in a COSMO-water-type
solvation.60 (link) The PAs are determined for
the explicative reaction A– + H+ →
AH at a temperature of 0 K.61 (link) See the Supporting
Information,Section S2.4 and Table S1 ,
for the PA estimations results.
the benzenesulfonic acid, benzoic, and phenol, connected to the different
functional groups considered in this study (Ph-SO3H, Ph-COOH,
and Ph-OH), were computed using DFT within the AMS2021 suite,46 ,47 (link) with the hybrid B3LYP functional,54 (link)−57 (link) including D3(BJ) dispersion correction58 (link),59 (link) and the TZP basis set, both in vacuum and in a COSMO-water-type
solvation.60 (link) The PAs are determined for
the explicative reaction A– + H+ →
AH at a temperature of 0 K.61 (link) See the Supporting
Information,
for the PA estimations results.
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