TITLE:
Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes
AUTHORS:
Shahriare Ghammamy, Kheyrollah Mehrani, Somayyeh Rostamzadehmansor, Hajar Sahebalzamani
KEYWORDS:
Tetrahalogenoferrate(III); Theoretical Study; Br-NMR; Density Functional Calculations
JOURNAL NAME:
Natural Science,
Vol.3 No.8,
August
3,
2011
ABSTRACT: 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.