Table 5.
Complex | TECu(II)a (hartree) | TECu(I)b (hartree) | EA* (kcal/mol) |
---|---|---|---|
1 | -1316.673 | -1316.873 | -125.502 |
2 | -1203.223 | -1203.445 | -139.283 |
3 | -1183.292 | -1183.631 | -212.679 |
a Total energy of the Cu(II) coordination complex
b Total energy of the Cu(I) coordination complex
* EA was calculated according to equation (1)