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• W2600267571 abstract "Abstract Potential single-ion magnet Ni 2+ systems: [Ni(Me 6 tren)Cl](ClO 4 ) and [Ni(Me 6 tren)Br](Br) reveal unusually high zero field splitting (ZFS). The ZFS parameter (ZFSP) D expt  = −120 to −180 cm −1 was determined indirectly by high-magnetic field, high-frequency electron magnetic resonance (HMF-EMR). Modeling ZFSPs using the density functional theory (DFT) codes predicts D values: −100 to −200 cm −1 . Such ZFSP values may seem controversial in view of the D values usually not exceeding several tens of cm −1 for Ni 2+ ions. To corroborate or otherwise these results and elucidate the origin of the huge ZFS (named inappropriately as ‘giant uniaxial magnetic anisotropy’) and respective wavefunctions, we have undertaken semiempirical modeling based on the crystal field (CF) and spin Hamiltonians (SH) theory. In this paper, a feasibility study is carried out to ascertain if superposition model (SPM) calculations may yield such huge D values for these Ni 2+ systems. Using crystal structure data for [Ni(Me 6 tren)Cl](ClO 4 ) and [Ni(Me 6 tren)Br](Br) as well as taking into account the Jahn-Teller distortions of five-fold coordinated Ni-complexes revealed by DFT geometry optimization, the ZFSPs are predicted for several structural models and wide ranges of model parameters. The results indicate that in the presence of the Jahn-Teller distortions, the SPM-predicted ZFSP D may achieve the observed magnitudes, whereas the positive as well as negative D -signs are obtainable. Further studies based on SPM calculations of CF parameters and diagonalization of the Hamiltonian ( H free ion  +  H CF ) will allow considering the wavefunctions compositions and thus actual origin of the splitting between the ground and first excited state." @default.
• W2600267571 created "2017-04-07" @default.
• W2600267571 creator A5032558717 @default.
• W2600267571 creator A5062272780 @default.
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• W2600267571 date "2017-07-01" @default.
• W2600267571 modified "2023-09-25" @default.
• W2600267571 title "Superposition model analysis of nickel(II) ions in trigonal bipyramidal complexes exhibiting huge zero field splitting ( aka ‘giant magnetic anisotropy’)" @default.
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• W2600267571 doi "https://doi.org/10.1016/j.jmmm.2017.03.035" @default.
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