Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet
Angel Albavera-Mata1,2, Shuanglong Liu1,3, Hai-Ping Cheng1,3
1Center for Molecular Magnetic Quantum Materials, University of Florida, Gainesville, Florida 32611, United States.
Abstract:
Experimental results on two supramolecular complexes in which a CrIII or FeIII d-orbital single-ion magnet center is embedded between a pair of FeII spin-crossover moieties make those two complexes interesting as possible candidates for use in quantum information technologies. We report detailed computational results for their structure and electronic properties and use the resulting data to parametrize a spin Hamiltonian that facilitates comparison with experimental results and their interpretation. Consistent with experimental results on decoherence in [Fe(ox)3]@[Fe2L3]+, we find it to be easy-plane type while the [Cr(ox)3]@[Fe2L3]+ system is easy-axis type.
More Related Videos
Related Concept Videos
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
03:45Formation of Complex Ions
01:31Ferromagnetism
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...