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Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II) complexes beyond the spin-Hamiltonian formalism
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SYSNO ASEP 0580108 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II) complexes beyond the spin-Hamiltonian formalism Author(s) Míčová, R. (SK)
Rajnák, C. (SK)
Titiš, J. (SK)
Bieńko, A. (PL)
Moncol, J. (SK)
Samoľová, Erika (FZU-D) ORCID
Boča, R. (SK)Number of authors 7 Source Title Dalton Transactions. - : Royal Society of Chemistry - ISSN 1477-9226
Roč. 52, č. 23 (2023), s. 7885-7892Number of pages 8 s. Language eng - English Country GB - United Kingdom Keywords Co(II) complexes ; crystal-structures ; X-ray diffraction ; magnetic anisotropy Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000993400000001 EID SCOPUS 85160419567 DOI 10.1039/d3dt00990d Annotation Two hexacoordinate Co(II) complexes [Co(hfac)2(etpy)2] (1) and [Co(hfac)2(bzpyCl)2] (2) were synthesized and spectrally and structurally characterized. The {CoO4N2} chromophore adopts a geometry of the elongated tetragonal bipyramid with a small o-rhombic component. This less common arrangement causes the magnetic data to need be analysed using the Griffith-Figgis model, instead of the commonly used spin-Hamiltonian with zero-field splitting parameters D and E. In the case of the elongated bipyramid for d7 complexes, the source of the magnetic anisotropy of an easy-axis type is the axial crystal field splitting Δax. The ab initio CASSCF calculations followed by the NEVPT2 module confirm that the ground electronic term is quasi-degenerate owing to the splitting of the 4Eg (D4h) mother term. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://doi.org/10.1039/d3dt00990d
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