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 2

The relative energies and populations of the Cu(II)(ESe)₂ complexes investigated.

Conformer (j)	Relative energy in kJ mol^−1	Nj/N^a
trans-ε-Cu(ESe)2	0.0	52%
cis-ε-Cu(ESe)2	2.0	23%
trans-δ-Cu(ESe)2	1.9	24%
cis-δ-Cu(ESe)2	10.5	1%

^aThe relative population of conformer j calculated using Boltzmann statistics. See supporting information for more details.