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The local structures and spin Hamiltonian parameters (SHPs,  g  factors, and hyperfine structure constants) for the Cu(en) 3  2+  and Ru(en) 3  3+  clusters in ethylenediamine complexes are theoretically studied from perturbation formulae for tetragonally and trigonally elongated octahedral 3d 9  and 4d 5  clusters, respectively. Cu 2+  centres I and II may experience the slight relative elongations Δ Z  by about 0.005 and 0.007 Å in Zn(en) 3 (NO 3 ) 2  polycrystalline powder at 4.2 K and room temperature, respectively, along the C 4  axis arising from the Jahn–Teller effect. For Ru(en) 3  3+  cluster in the uniaxial [Rh(en) 3 Cl 3 ] 2 NaCl ⋅ 6H 2 O single crystal doped with the single-crystal chloride salt [Ru(en) 3 ]Cl 3  ⋅ 4H 2 O, the local impurity–ligand bonding angle related to the C 3  axis suffers a negative variation Δβ (≈−1.85°) with respect to the host β H  in [Ru(en) 3 ]Cl 3  ⋅ 4H 2 O at 4 K. The features of SHPs and defect structures for the Cu(en) 3  2+  and Ru(en) 3  3+  clusters are also discussed in view of the different experimental temperatures.

Theoretical Studies of the Defect Structures for Cu(en) 3 2+ and Ru(en) 3 3+ Clusters in Tris(Ethylenediamine) Complexes