title: Mononuclear Fe(II) single-molecule magnets: a theoretical approach.
abstract: The single-molecule magnet behavior found in mononuclear tetracoordinate Fe(II) 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 Fe(II) 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 FeN(4) 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.
authors: Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, E-08028 Spain.
authors: Eduard
authors: E
authors: Cremades
authors: Eliseo
authors: E
authors: Ruiz