期刊
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
卷 -, 期 16, 页码 2558-2566出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201100032
关键词
Iron; Schiff bases; N,N,O ligands; Crystal structures; Density functional calculations
资金
- Council of Scientific and Industrial Research (CSIR), India [09/028 (0746)/2009-EMR-I]
- British Engineering and Physical Sciences Research Council (EPSRC)
- University of Reading
- Ministerio de Educacion y Ciencia (MEC) of Spain
- CONSOLIDER-Ingenio [CSD2010-00065]
- Ministerio de Ciencia e Innovacion (MICINN) of Spain [CTQ2008-00841/BQU]
- Engineering and Physical Sciences Research Council [EP/C533526/1] Funding Source: researchfish
The synthesis and crystal structures of three nonheme di-iron(III) complexes with a tridentate N,N,O Schiff-base ligand, 2-({[2-(dimethylamino) ethyl] imino} methyl) phenol (HL), are reported. Complexes [Fe2OL2(NCO)(2)] (1a) and [Fe2OL2(SAL)(2)]center dot H2O [SAL = o-(CHO)C6H4O-] (1b) are unsupported mu-oxido-bridged dimers, and [Fe-2(OH)L-2(HCOO)(2)-(Cl)] (2) is a mu-hydroxido-bridged dimer supported by a formato bridging ligand. All complexes have been characterized by X-ray crystallography and spectroscopic analysis. Complex 1b has been reported previously; however, it has been reinvestigated to confirm the presence of a crucial water molecule in the solid state. Structural analyses show that in 1a the iron atoms are pentacoordinate with a bent Fe-O-Fe angle [142.7(2)degrees], whereas in 2 the metal centers are hexacoordinate with a normal Fe-OH-Fe bridging angle [137.9(2)degrees]. The Fe-O-Fe angles in complexes 1a and 1b differ significantly to those usually shown by (mu-oxido) Fe-III complexes. A theoretical study has been performed in order to rationalize this deviation. Moreover, the influence of the water molecule observed in the solid-state structure of 1b on the Fe-O-Fe angle is also analyzed theoretically.
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