Table 3. Calculated ZFS Parameters D and E/D for P1, 1–3, for NaP1, Na1–Na3 Models (Rotamer A) and GdP1, Gd1–Gd3 in the Lowest Energy Triplet Statea.
|
D (E/D) |
|D| (|E/D|) |
||||
|---|---|---|---|---|---|
| calculated |
experimental |
||||
| L | NaL model | Gd3+ complex | L | Gd3+ complex | |
| P1 | –0.067 (0.209) | –0.078 (0.137) | –0.072 (0.111) | 0.098 (0.194) | 0.098 (0.194) |
| 1 | –0.071 (0.085) | –0.080 (0.114) | –0.072 (0.107) | 0.092 (0.185) | 0.092 (0.185) |
| 2 | –0.070 (0.100) | –0.072 (0.097) | –0.073 (0.068) | 0.090 (0.089) | 0.090 (0.089) |
| 3 | –0.039 (0.128) | –0.040 (0.118) | –0.036 (0.117) | 0.074 (0.216) | 0.070 (0.229) |
a
D parameter is given in cm–1. Absolute experimental values for ligand and Gd3+ complexes are reported for comparison. Level of theory: RO-BP86.