期刊
INORGANIC CHEMISTRY
卷 50, 期 9, 页码 4016-4020出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic102514a
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资金
- Ministerio de Ciencia e Innovacion
- Generalitat de Catalunya [CTQ2008-06670-C02-01, 2009SGR-1459]
The single-molecule magnet behavior found in mononuclear tetra-coordinate 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 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.
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