. 2015 Jun 9;6(8):4954–4972. doi: 10.1039/c5sc01414j

Table 3. Calculated redox potentials (V vs. Fc⁺/Fc) for the Co²⁺ complexes (S = 3/2) and their one- (S = 1) and two-electron reduced species (S = 1/2 and 3/2) in solution (acetonitrile via C-PCM approach).

Complex	E _p1,c (S = 1)		E _p2,c (S = 1/2 and 3/2)
Complex	exptl	calcd	exptl	calcd	calcd
1′-Co, [(ax-PY4PZMe₂)Co(CH₃CN)]²⁺	–1.22	–1.28	–1.40	–1.39	–1.38
2′-Co, [(eq-PY4PZMe₂)Co(CH₃CN)]²⁺	–1.30	–1.34	–1.42	–1.42	–1.46
3′-Co, [(PY3PZ2Me₂)Co(CH₃CN)]²⁺	–1.18	–1.18 ^a	–1.25	–1.25 ^a	–1.25 ^a

^aThis redox potential was used as reference in the isodesmic reactions, so it agrees by construction, and all other reduction potentials are calculated relative to this value.

Table 3. Calculated redox potentials (V vs. Fc+/Fc) for the Co2+ complexes (S = 3/2) and their one- (S = 1) and two-electron reduced species (S = 1/2 and 3/2) in solution (acetonitrile via C-PCM approach).

Table 3. Calculated redox potentials (V vs. Fc⁺/Fc) for the Co²⁺ complexes (S = 3/2) and their one- (S = 1) and two-electron reduced species (S = 1/2 and 3/2) in solution (acetonitrile via C-PCM approach).