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A series of six seven-coordinate pentagonal-bipyramidal (PBP) erbium complexes, with acyclic pentadentate [ N 3 O 2  ] Schiff-base ligands, 2,6-diacetylpyridine bis-(4-methoxybenzoylhydrazone) [H 2 DAPMBH], or 2,6-diacethylpyridine bis(salicylhydrazone) [H 4 DAPS], and various apical ligands in different charge states were synthesized: [Er(DAPMBH)(C 2 H 5 OH)Cl] ( 1 ); [Er(DAPMBH)(H 2 O)Cl]·2C 2 H 5 OH ( 2 ); [Er(DAPMBH)(CH 3 OH)Cl] ( 3 ); [Er(DAPMBH)(CH 3 OH)(N 3 )] ( 4 ); [(Et 3 H)N] + [Er(H 2 DAPS)Cl 2 ] −  ( 5 ); and [(Et 3 H)N] + [Y 0 . 95 Er 0 . 05 (H 2 DAPS)Cl 2 ] −  ( 6 ). The physicochemical properties, crystal structures, and the DC and AC magnetic properties of  1 – 6  were studied. The AC magnetic measurements revealed that most of Compounds  1 – 6  are field-induced single-molecule magnets, with estimated magnetization energy barriers,  U  eff  ≈ 16–28 K. The experimental study of the magnetic properties was complemented by theoretical analysis based on ab initio and crystal field calculations. An experimental and theoretical study of the magnetism of  1 – 6  shows the subtle impact of the type and charge state of the axial ligands on the SMM properties of these complexes.

A Series of Novel Pentagonal-Bipyramidal Erbium(III) Complexes with Acyclic Chelating N3O2 Schiff-Base Ligands: Synthesis, Structure, and Magnetism