A theoretical study of zero-field splitting in Fe(IV)S6 (S=1) and Fe(III)S6 (S=1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n=0, 1, 2, 3): The origin of the magnetic anisotropy

[Display omitted] ► Ab initio based ligand field analysis of the electronic structure of FeIVS6 and FeIIIS6 chelate complexes are reported. ► Magnetic anisotropy results from non-additive contributions to the ligand field. ► Isothermal magnetizations are rationalized using a concept put forward by L...

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Veröffentlicht in:	Coordination chemistry reviews Jg. 257; H. 1; S. 27 - 41
Hauptverfasser:	Atanasov, Mihail, Surawatanawong, Panida, Wieghardt, Karl, Neese, Frank
Format:	Journal Article
Sprache:	Englisch Japanisch
Veröffentlicht:	Elsevier B.V 01.01.2013
Schlagworte:	Ab initio multireference methods Angular overlap model (AOM) Complete active space self-consistent field (CASSCF) d–d absorption spectra Electronic Geometric Ligand field theory (LFT) Magnetic susceptibility Magnetization N-electron valence second order perturbation theory (NEVPT2) Single molecule magnetism (SMM) Spin-Hamiltonian (SH) Structure Zero-field splitting Ab initio multireference methods Spin-Hamiltonian (SH) Magnetization Ligand field theory (LFT) Single molecule magnetism (SMM) N-electron valence second order perturbation theory (NEVPT2) Geometric Electronic Zero-field splitting Magnetic susceptibility d–d absorption spectra Angular overlap model (AOM) Structure Complete active space self-consistent field (CASSCF)
ISSN:	0010-8545, 1873-3840
Online-Zugang:	Volltext
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