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Validation of ab-initio-predicted magnetic anisotropies and magneto-structural correlations in linear hetero-trinuclear DyIII-NiII2 compounds

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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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Main Authors: Comba, Peter (Author) , Enders, Markus (Author) , Großhauser, Michael (Author) , Hiller, Markus (Author) , Klingeler, Rüdiger (Author) , Koo, Changhyun (Author) , Müller, Dennis (Author) , Rajaraman, Gopalan (Author) , Swain, Abinash (Author) , Tavhelidse, Msia (Author) , Wadepohl, Hubert (Author)
Format: Article (Journal)
Language:English
Published: 22 April 2021
In: Chemistry - a European journal
Year: 2021, Volume: 27, Issue: 36, Pages: 9372-9382
ISSN:1521-3765
DOI:10.1002/chem.202100626
Online Access: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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Author Notes: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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Summary: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.
Item Description:ImTitel ist die Zahl "2" tiefgestellt, "III" und "II" hochgestellt
Gesehen am 27.07.2022
Physical Description:Online Resource
ISSN:1521-3765
DOI:10.1002/chem.202100626

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