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Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons

Chakraborty, Uttam ; Demeshko, Serhiy ; Meyer, Franc ; Rebreyend, Christophe ; de Bruin, Bas ; Atanasov, Mihail ; Neese, Frank ; Mühldorf, Bernd ; Wolf, Robert


The 15 valence-electron iron(I) complex [(CpFe)-Fe-Ar-(IiPr(2)Me(2))] (1, Cp-Ar = C-5(C6H4-4-Et)(5); IiPr(2)Me(2) = 1,3-diiso-propyl-4,5-dimethylimidazolin-2-ylidene) was synthesized in high yield from the Fe-II precursor [(CpFe)-Fe-Ar(mu-Br)](2). Fe-57 Mossbauer and EPR spectroscopic data, magnetic measurements, and ab initio ligand-field calculations indicate an S=3/2 ground state with a large ...


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