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Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes

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DOI: 10.4236/ns.2011.38091    4,846 Downloads   9,634 Views   Citations


Three new tetrahalogenoferrate (III) complexes with the general formula (R)4N[FeCl3X]– in that (X=F-,Cl-,Br-) synthesized by the reaction of FeCl3 with (C2H5)4NF, (CH3)4NCl and (C4H9)4NBr salts in anhydrous CH3CN. These were characterized by elemental analysis, IR, UV/Visible and 81Br-NMR spectroscopy. The optimized geometries and frequencies of the stationary point are calculated at the B3LYP/LANL2DZ level of theory. Harmonic vibrational frequencies and infrared intensities for FeCl3F-, FeCl4- and FeCl3Br- are studied by means of theoretical and experimental methods. The calculated frequencies are in reasonable agreement with the experiment values.

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Ghammamy, S. , Mehrani, K. , Rostamzadehmansor, S. and Sahebalzamani, H. (2011) Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes. Natural Science, 3, 683-688. doi: 10.4236/ns.2011.38091.


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