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He, H.Q., Liu, J.Y., Li, Z.S. and Sun, C.C. (2006) Theoretical study for the reaction of C2H5Cl/C2D5Cl with Cl atom, Journal of Molecular Structure: THEOCHEM, 763, 59- 66. doi:10.1016/j.theochem.2005.12.038

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• 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.