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. 2015 Jun 22;54(13):6439–6461. doi: 10.1021/acs.inorgchem.5b00751

Table 14. Reduction Potentials (V) Obtained for the Addition of an Electron to the η2-Bound States.

protonation state binding mode DFT/COSMO DFT/SCRF
ROHP–EH ROH –1.52 –1.07
  η2-ring –1.22 (−0.74)a –0.78
  η2-trans –1.20 –0.74
ROHPHEH ROH –1.42 –0.91
  η2-ring –0.68 –0.31
  η2-trans –1.09 –0.60
a

Electron transfer accompanies proton addition to generate the ROHPHEH(η2-ring) 1e– reduced state. Redox potential coupled to proton transfer indicated in parentheses.