Table 2.
Comparison of the selected bond distances (Å) and relative single‐point energies (kcal mol−1) obtained from the optimized geometries of 3 at different spin states (closed shell singlet state and triplet state); BS (broken‐symmetry state) (1,1) at +26.6 kcal mol−1 (Supporting Information).
|
Complex |
3 (S=0) |
3 (S=1) |
3 (Exp.) |
|---|---|---|---|
|
Cu−C |
1.8872/1.8874 |
1.9106/1.9104 |
1.867(4)–1.880(3) |
|
Cu−NPy |
2.0204/2.0201 |
2.2058/2.2061 |
1.965(3)–1.974(3) |
|
Cu−NMeCN |
2.3293 |
2.1730 |
2.315(3)/2.326(4) |
|
E rel |
0 |
25.2 |
– |