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Hehre, W.J., Radom, L., Schleyer, P.V.R. and Pople, J.A., (1986) Ab initio molecular orbital theory, Wiley, New York.

has been cited by the following article:

• 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.