Validation of ab-initio-predicted magnetic anisotropies and magneto-structural correlations in linear hetero-trinuclear DyIII-NiII2 compounds
Reported are single crystal SQUID and single crystal high-frequency/high-field EPR data of a trinuclear complex with a rare six-coordinate coordination sphere of a DyIII center coupled to two terminal six-coordinate NiII ions. The analysis of the single crystal spectroscopic parameters allows for an...
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| Hauptverfasser: | , , , , , , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
22 April 2021
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| In: |
Chemistry - a European journal
Year: 2021, Jahrgang: 27, Heft: 36, Pages: 9372-9382 |
| ISSN: | 1521-3765 |
| DOI: | 10.1002/chem.202100626 |
| Online-Zugang: | Verlag, kostenfrei, Volltext: https://doi.org/10.1002/chem.202100626 Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.202100626 
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| Verfasserangaben: | Peter Comba, Markus Enders, Michael Großhauser, Markus Hiller, Rüdiger Klingeler, Changhyun Koo, Dennis Müller, Gopalan Rajaraman, Abinash Swain, Msia Tavhelidse, and Hubert Wadepohl |
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| 245 | 1 | 0 | |a Validation of ab-initio-predicted magnetic anisotropies and magneto-structural correlations in linear hetero-trinuclear DyIII-NiII2 compounds |c Peter Comba, Markus Enders, Michael Großhauser, Markus Hiller, Rüdiger Klingeler, Changhyun Koo, Dennis Müller, Gopalan Rajaraman, Abinash Swain, Msia Tavhelidse, and Hubert Wadepohl |
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| 246 | 3 | 3 | |a Validation of ab-initio-predicted magnetic anisotropies and magneto-structural correlations in linear hetero-trinuclear Dy third-Ni second two compounds |
| 264 | 1 | |c 22 April 2021 | |
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| 500 | |a ImTitel ist die Zahl "2" tiefgestellt, "III" und "II" hochgestellt | ||
| 500 | |a Gesehen am 27.07.2022 | ||
| 520 | |a Reported are single crystal SQUID and single crystal high-frequency/high-field EPR data of a trinuclear complex with a rare six-coordinate coordination sphere of a DyIII center coupled to two terminal six-coordinate NiII ions. The analysis of the single crystal spectroscopic parameters allows for an accurate description of the ground state wavefunction. The experimental analysis is supplemented by the analysis of the paramagnetic NMR spectra, allowing for a thorough description of the DyIII center. The experimental data are interpreted on the basis of an ab initio ligand field analysis, and the computed parameters are in good agreement with the experimental observations. This supports the quality of the theoretical approach based on a pseudo-spin Hamiltonian for the electronic ground state. Further support emerges from the ab initio ligand field theory based analysis of a structurally very similar system that, in contrast to the complex reported here, shows single molecule magnetic properties, and this is in agreement with the quantum-chemical prediction and analysis. | ||
| 650 | 4 | |a ab initio quantum-chemical calculations | |
| 650 | 4 | |a paramagnetic NMR spectroscopy | |
| 650 | 4 | |a single crystal HF-EPR spectroscopy | |
| 650 | 4 | |a single crystal SQUID magnetometry | |
| 650 | 4 | |a six-coordinate dysprosium(III) | |
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