Mononuclear FeII Single-Molecule Magnets: A Theoretical Approach
- 1 April 2011
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 50 (9) , 4016-4020
Abstract
The single-molecule magnet behavior found in mononuclear tetracoordinate FeII complexes with trigonal monopyramidal coordination due to large magnetic anisotropy has been analyzed using theoretical methods based on CASSCF-RASSI calculations. We focus our study on the dependence of such magnetic properties on the geometrical parameters of the complexes (asymmetry of the ligands and the out-of-plane shift of the FeII cation with respect to the three equatorial nitrogen atoms) and the influence of the basicity of the N ligands. Low basicity, larger shifts, and larger distortions of the FeN4 central framework decrease the D value and increase the E value. Also, we predict similar magnetic properties for similar pentacoordinate complexes adding an axial ligand that will increase the chemical stability of such systems.Keywords
This publication has 24 references indexed in Scilit:
- Anchoring of Rare-Earth-Based Single-Molecule Magnets on Single-Walled Carbon NanotubesJournal of the American Chemical Society, 2009
- Universal Theoretical Approach to Extract Anisotropic Spin HamiltoniansJournal of Chemical Theory and Computation, 2009
- Spin Dynamics in the Negatively Charged Terbium (III) Bis-phthalocyaninato ComplexJournal of the American Chemical Society, 2009
- Spin Switching via Targeted Structural DistortionJournal of the American Chemical Society, 2007
- A Single-Molecule Magnet with a “Twist”Journal of the American Chemical Society, 2006
- Upward Temperature Shift of the Intrinsic Phase Lag of the Magnetization of Bis(phthalocyaninato)terbium by Ligand Oxidation Creating an S = 1/2 SpinInorganic Chemistry, 2004
- Lanthanide Double-Decker Complexes Functioning as Magnets at the Single-Molecular LevelJournal of the American Chemical Society, 2003
- Graphical Abstract: Angew. Chem. Int. Ed. 3/2003Angewandte Chemie International Edition, 2003
- Synthesis and Structure of a Trigonal Monopyramidal Fe(II) Complex and Its Paramagnetic Carbon Monoxide DerivativeJournal of the American Chemical Society, 1996
- Magnetic bistability in a metal-ion clusterNature, 1993