A Computational Investigation of the Binding of the Selenium Analogues of Ergothioneine and Ovothiol to Cu(I) and Cu(II) and the Effect of Binding on the Redox Potential of the Cu(II)/Cu(I) Redox Couple

Table 3

Standard reduction potentials (E°) for the Cu(II)(OSe)₂/Cu(I)(OSeH)₃⁺ and Cu(II)(ESe)₂/Cu(I)(ESeH)₃⁺ redox couples at the IEFPCM-BP86/6-311 + G(2df,p) + ∆G_corr level of theory.

Cu(II)(OSe)2/Cu(I)(OSeH)3^+			Cu(II)(ESe)2/Cu(I)(ESeH)3^+
trans-	cis-	Avg.^a	trans-ε-	cis-ε-	trans-δ-	cis-δ-	Avg.^a
1.15	1.15	1.15	1.23	1.25	1.25	1.34	1.24

^aCalculated using a weighted average according to Boltzmann statistics.