Table 3.
Spin–spin coupling contritutions. Distances and coupling contributions are given in angstroms and Hz, respectively
| Interaction | Distance | FC-K | FC-J | SD-K | SD-J | PSO-K | PSO-J | DSO-K | DSO-J | TS-K | TS-J |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Cu1–Cu2 | 11.985 | −0.0256 | −0.0562 | 0.0011 | 0.0025 | −0.0163 | −0.0357 | −0.0003 | −0.0008 | −0.0411 | −0.0902 |
| Cu2–Cu3 | 6.045 | −0.0767 | −0.1685 | 0.0055 | 0.0120 | −0.0487 | −0.1071 | 0.0134 | 0.0294 | −0.1066 | −0.2341 |
| Cu3–Cu4 | 7.833 | −0.1437 | −0.3156 | −0.0063 | −0.0139 | −0.0197 | −0.0432 | 0.0054 | 0.0119 | −0.1642 | −0.3608 |
| Cu1–Cu3 | 8.182 | −0.0364 | −0.0799 | −0.0027 | −0.0059 | 0.0013 | 0.0028 | 0.0046 | 0.0102 | −0.0331 | −0.0728 |
| Cu2–Cu4 | 11.563 | −0.0013 | −0.0029 | −0.0026 | −0.0057 | −0.0011 | −0.0024 | −0.0014 | −0.0031 | −0.0064 | −0.0142 |
| Cu1–Cu4 | 7.814 | −0.1210 | −0.2659 | −0.0100 | −0.0221 | 0.0160 | 0.0352 | 0.0038 | 0.0083 | −0.1113 | −0.2445 |
FC-K: Fermi contact (FC) contribution to K; FC-J: Fermi contact (FC) contribution to J; SD-K: spin-dipolar (SD) contribution to K; SD-J: spin-dipolar (SD) contribution to J; PSO-K: paramagnetic spin–orbit (PSO) contribution to K; PSO-J: paramagnetic spin–orbit (PSO) contribution to J; DSO-K: diamagnetic spin–orbit (DSO) contribution to K; DSO-J: diamagnetic spin–orbit (DSO) contribution to J; TS-K: total nuclear spin–spin coupling K; TS-J: total nuclear spin–spin coupling J.