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. Author manuscript; available in PMC: 2022 Oct 6.
Published in final edited form as: Phys Chem Chem Phys. 2021 Oct 6;23(38):21568–21578. doi: 10.1039/d1cp03187b

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.