Complete active space self-consistent filed (CASSCF) combined with the restricted active space spin interaction with spin-orbit coupling (RASSI-SO) were employed to probe why the single-ion magnets (SIMs) composed by “prolate”...

A series of linear sandwich single-ion magnets containing [Er(COT)]+ fragment were selected to probe the magneto-structural correlations using ab initio methods. For prolate shaped ErIII ion, an equatorially coordinating geometry...

Positive magnetic anisotropies of two square-pyramidal cobalt(ii) complexes have been revealed by magnetic measurements, HF-EPR spectroscopy and theoretical calculations.

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Two new [Dy4]-based coordination clusters [Dy4(L1)2(L2)4(NO3)2(EtOH)4]·2MeOH (1) (H3L1 = 2-(β-naphthalideneamino)-2-(hydroxylmethyl)-1-propanol, HL2 = 2-hydroxy-1-naphthaldehyde) and [Dy4(µ4-O)(HL3)4(H2L3)2]·3H2O·EtOH·CH3CN (2) (H3L3 = 3-(((2-hydroxynaphthaen-1-yl)methylene)amino)-propane-1,2-diol) with planar and butterfly-like skeleton, respectively, were synthesized and characterized. It...