Ferromagnetically coupled CoII2LnIII2 complexes (where LnIII = Ho, Er, Yb): experimental and theoretical investigations
CRYSTENGCOMM（2023）
摘要
A series of heterotetranuclear complexes [Co(2)(II)Ln(2)(HL)(4)(OAc)(3)(H2O)(2)](NO3)(3) (where Ln(III) = Ho (1), Er (2) or Yb (3)) reported with a Schiff base (2-methoxy-6-[(E)-2 '-hydroxymethyl-phenyliminomethyl]-phenol) ligand. The X-ray diffraction and structural solution confirmed the isostructural identity of 1 and 3. Complexes 1 and 3 were crystallized in a monoclinic crystal system having a C2/c space group, while complex 2 lacked X-ray quality crystals. The direct current (dc) magnetic measurements on complexes 1-3 indicate dominant intramolecular ferromagnetic interactions. The CASSCF/SO-RASSI/SINGLE_ANISO calculations followed by POLY_ANISO simulations were performed to understand the electronic structure, nature and strength of the Co-II-Ln(III) and Ln(III)-Ln(III) magnetic exchange interactions, using the Molcas 8.0 program. To verify the nature of Co-II-Ln(III) magnetic interactions, BS-DFT calculations were performed. The sign and the magnitude of the estimated J(Co-Ln) values show weak but dominant intramolecular ferromagnetic interactions between Co-II and Ln(III) metal ions. In contrast, J(Ln-Ln) values show the weak antiferromagnetic interactions between Ln(III) ions in complexes 1-3.
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关键词
coii2lniii2 complexes
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