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. Author manuscript; available in PMC: 2014 Aug 28.
Published in final edited form as: J Am Chem Soc. 2013 Aug 14;135(34):12827–12838. doi: 10.1021/ja406121x

Table 3. Calculated reduction potentials of [CH3-P-S-S-P-CH3], [CH3-S-S-CH3], and O2.

Redox couple Eo Theory (V) a Eo Experiment (V)
CH3-P-S-S-P- CH3]/[CH3-P-S∸S-P-CH3]− -0.31 (-0.25) -
[CH3-S-S-CH3]/[CH3-S∸S- CH3]− -1.95 (-1.68) -1.5 (Cystine) 67
-1.47 (dithiothreitol) 68
O2/O2•− -0.53 (-0.39) -0.33 67
a

Reduction potentials calculated using the ωB97×/6-31++G(d) and B3LYP/6-31++G(d) methods incorporating the polarized continuum model (PCM) for solvation. B3LYP results are presented in parenthesis.