Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II) complexes beyond the spin-Hamiltonian formalism

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00580108" target="_blank" >RIV/68378271:_____/23:00580108 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/d3dt00990d" target="_blank" >https://doi.org/10.1039/d3dt00990d</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3dt00990d" target="_blank" >10.1039/d3dt00990d</a>

Result language
angličtina
Original language name
Easy-axis magnetic anisotropy in tetragonally elongated cobalt(II) complexes beyond the spin-Hamiltonian formalism
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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