Slow relaxations of Dy(III) single-ion magnets dominated by simultaneous binding of chelating ligands in low-symmetry ligand-fields

2022 ◽  
Author(s):  
Hui-Ming Dong ◽  
Zhong-Yi Liu ◽  
Hui-Min Tang ◽  
En-Cui Yang ◽  
Yi-Quan Zhang ◽  
...  
Keyword(s):  
Electronic Effect ◽  
Ligand Field ◽  
Chelating Ligands ◽  
Spin Reversal ◽  
Slow Relaxations ◽  
Ligand Fields ◽  
Low Symmetry

Electronic effect and geometry distortion of low-symmetry ligand-field on anisotropy barrier (Ueff) of spin reversal have been compared in three Dy(III) single-ion magnets through simultaneous binding of chelating ligands. The...

Ligand field effects on the ground and excited states of reactive FeO2+ species

2018 ◽  
Vol 20 (45) ◽  
pp. 28786-28795 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos D. Vogiatzis
Keyword(s):  
Iron Oxide ◽  
Quantum Chemical Calculations ◽  
Excited States ◽  
Quantum Chemical ◽  
Ligand Field ◽  
Reactive Iron ◽  
Field Effects ◽  
Ligand Fields

Multiconfigurational quantum chemical calculations on bare and representative ligated iron oxide dicationic species suggest that weak ligand fields promote more reactive channels, whereas strong ligand fields stabilize the less reactive iron-oxo structure.

The d2 and d8 Noncubic Ligand Field Spectrum. I. The Complete Theory of Quadrate, Trigonal, and Cylindrical Ligand Fields

1972 ◽  
Vol 27 (12) ◽  
pp. 1820-1860 ◽  
Author(s):  
Jayarama Perumareddi
Keyword(s):  
Cylindrical Symmetry ◽  
Complete Theory ◽  
Ligand Field ◽  
Spin Orbit ◽  
Planar Limit ◽  
Unitary Transformations ◽  
Cubic Fields ◽  
Electronic Configurations ◽  
Tetrahedral Complexes ◽  
Ligand Fields

AbstractThe complete theory of Liehr and Ballhausen for d2 and d8 electronic configurations immersed in cubic fields has been extended to include noncubic ligand fields of quadrate, trigonal, and cylindrical symmetry. The complete set of symmetry adapted eigenvectors for the three symmetries have been derived in various coupling schemes in which the spin-orbit interaction, electron cor-relation, and ligand field in turn are varied from minor to dominant perturbations. The cor-responding energy matrices as a function of the parameters of the ligand field, electron correlation, and spin-orbit constant have been constructed in all the representations. Unitary transformations connecting different formalisms were obtained. The energy matrices have been solved for representative sets of parametric values and energy diagrams have been plotted in all the symmetries as well as in the square planar limit of the quadrate crystalline field. The secular determinants, the eigenfunctions, the energy diagrams, and the unitary transformations presented here are extremely useful in the study of the various aspects of spectroscopic, magnetic, and other properties of appropriate systems. The theory is applicable to quadrately distorted or substituted, trigonally distorted or substituted, octahedral and tetrahedral complexes and to compounds of cylindrical symmetry of d2 and d8 electronic configurations.

Über die Spin-Bahn-Wechselwirkung in der Ligandenfeldtheorie

1963 ◽  
Vol 18 (3) ◽  
pp. 276-280
Author(s):  
H.-H. Schmidtke
Keyword(s):  
Field Theory ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Field Potentials ◽  
Coupling Energy ◽  
Ligand Field Theory ◽  
Transition Series ◽  
Low Symmetry ◽  
Made In

The spin-orbit coupling operators in ligand field theory for octahedral, tetragonal, trigonal and axial symmetry are derived from the corresponding crystal field potentials. An estimate of the coupling energy for the low symmetry part of this operator is made in the case of octahedrally symmetric complexes of the first transition series. The results are discussed and compared with other approaches to this problem.

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