Table 2. Tabulated contributions from various valence bond pictures to the ground states of complexes 1–6 .
Compound | OVB-derived character |
Q Cu | ||
%Cu(i) | %Cu(ii) | %Cu(iii) | ||
1 | 17.2 | 70.2 | 4.3 | 0.698 |
2 | 22.4 | 67.9 | 2.2 | 0.607 |
3 | 29.9 | 60.2 | 1.8 | 0.531 |
4 | 48.6 | 42.3 | 1.3 | 0.366 |
5 | — a | 89.0 | — a | 0.665 |
6 | 17.0 | 71.8 | 3.1 | 0.656 |
aNo configurations greater than the printing threshold (0.3%).