Abstract
In this review, a self-contained (although brief) introduction to electronic structure calculations for single molecule magnet (SMM) properties is provided in conjunction with several contemporary case studies on diverse mononuclear 3d-transition metal complexes. The adequacy of density functional and wavefunction based theories for the prediction and interpretation of magnetic properties is addressed. Furthermore, the connection between calculations and experimental properties is discussed in some detail, in particular with respect to the derivation of spin-Hamiltonian parameters. In addition, we present an outline of the most important features of the most commonly employed quasi-classical spin relaxation model. The presented case studies include Fe, Co and Ni complexes with orbitally degenerate and non-degenerate ground states. The focus is on establishing magneto-structural correlations on both, a qualitative and quantitative level.
Original language | English |
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Pages (from-to) | 177-214 |
Number of pages | 38 |
Journal | Coordination Chemistry Reviews |
Volume | 289-290 |
Issue number | 1 |
DOIs | |
Publication status | Published - 15 Apr 2015 |
Funding
The authors thank the Max Planck Society for financial support of this work. Appendix A
Keywords
- Ab initio calculations
- Ab initio ligand field
- Magnetic relaxation
- Magneto-structural correlations
- Single molecule magnets
- Transition metals
ASJC Scopus subject areas
- General Chemistry