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. Author manuscript; available in PMC: 2013 Jul 5.

Published in final edited form as: J Phys Chem A. 2012 Jun 21;116(26):7210–7218. doi: 10.1021/jp3039169

Bond distances, spin and charge densities (in parentheses) of selected SO₂, SO₃, and SO₄ radical adducts of DMPO and their respective conjugate acids. Also shown are the aqueous phase free energies and enthalpies of reaction (ΔG_{298K, aq}, ΔH_{298K, aq} in kcal/mol) at the PCM/B3LYP/6-31G**//B3LYP/6-31G* level of theory.

Bond distances, spin and charge densities (in parentheses) of selected SO₂, SO₃, and SO₄ radical adducts of DMPO and their respective conjugate acids. Also shown are the aqueous phase free energies and enthalpies of reaction (ΔG_{298K, aq}, ΔH_{298K, aq} in kcal/mol) at the PCM/B3LYP/6-31G**//B3LYP/6-31G* level of theory.