Can the continuous symmetry measure TPR6 measure the axial magnetic anisotropy in hexacoordinated Co(ii) SIMs?

A set of 64 Co(ii) compounds with SIM properties was analyzed with the continuous symmetry measures (CSMs) OC6 (continuous measure of distortion towards an ideal octahedron symmetry) and TPR6 (continuous measure of distortion towards an ideal trigonal prismatic symmetry). Rather unexpectedly, the experimental axial magnetic anisotropy D values nicely correlated with the TPR6 CSM value (R similar to 0.90) for the whole set of compounds. A rationalization of this correlation is given.

Automated summary

A set of 64 Co(ii) compounds with SIM properties were analyzed using the continuous symmetry measures (CSMs) OC6 and TPR6. Surprisingly, the experimental axial magnetic anisotropy D values showed a strong correlation with the TPR6 CSM value (R ≈ 0.90) across the entire compound set. An explanation for this correlation is provided.