Author(s)

Shahriare Ghammamy, Kheyrollah Mehrani, Somayyeh Rostamzadehmansor, Hajar Sahebalzamani

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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.

Tetrahalogenoferrate(III); Theoretical Study; Br-NMR; Density Functional Calculations

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.