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

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.

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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.

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1] Zubieta, J. and Mason, R. (1973) Iron-sulfur proteins: structural chemistry of their chromophores and related systems, General and Chemistry, 12, 390. doi:10.1002/anie.197303901
[2] Sharma, V.K. (2002) Potassium ferrate (VI): An environmentally friendly oxidant, Advances in Environmental Research, 6, 143-156. doi:10.1016/S1093-0191(01)00119-8
[3] Sharma, V.K., Winkelmann, K., Krasnova, Y., Lee, C. and Sohn, M. (2003) Heterogeneous photocatalytic reduction of ferrate (VI) in UV-irradiated titania suspensions: role in enhancing destruction of nitrgen-containing pollutants, Inernational Journal of Photoenergy, 5, 183- 190
[4] DeLuca, S.J., Chao, A.C., Smallwood, J.C. (1983) Ames test of ferrate treated water, Journal of Environmental Engineering, 109, 1159-1167. doi:10.1061/(ASCE)0733-9372(1983)109:5(1159)
[5] Petira, O. (1985) Doctor of philosophy thesis, ICT, Prague.
[6] Licht, S., Wang, B. and Ghosh, S. (1999) Energetic Iron (VI) chemistry: the super-iron battery, Science, 285, 1039-1042. doi:10.1126/science.285.5430.1039
[7] Licht, S., Naschitz, V. and Wang, B. (2002) Rapid chemical synthesis of the barium ferrate super-iron Fe (VI) compound BaFeO4, Journal of Power Sources, 109, 67-70. doi:10.1016/S0378-7753(02)00041-1
[8] Licht, S., Tel-Vered, R. and Halperin, L. (2004) Towards efficient electrochemical synthesis of Fe (VI) ferrate, and super-iron battery compounds, Journal Electrochemical Society, 151, A31-A39. doi:10.1149/1.1630035
[9] Zhu, S., Brennessel, W.W., Harrison, R.G. and Que., L. (2002) Iron coordination chemistry of N-(bis(2-pyridyl) methyl)pyridine-2-carboxamide, Inorganic Chemistry Acta, 337, 32-38. doi:10.1016/S0020-1693(02)01032-0
[10] Smith, M.C., Ciao, Y., Wang, H., George, S.J., Coucouvanis, D., Koutmos, M., Sturhahn, W., Alp, E.A., Zhao, J. and Kramer, S.P. (2005) Normal-Mode Analysis of FeCl4- and Fe2S2Cl42- via Vibrational M?ssbauer, Resonance Raman, and FT-IR Spectroscopies, Inorganic Chemistry, 44, 5562-5570. doi:10.1021/ic0482584
[11] Vrajmasu, V. V., Münck, E. and Bominaar, E. L. (2004) Theoretical analysis of the jahn-teller distortions in tetrathiolato iron (ii) complexes, Inorganic Chemistry, 43, 4862-4866. doi:10.1021/ic0400484
[12] Nori-Shargh, D., Roohi, F., Deyhimi, F. and Naeem-Aby-aneh, R. (2006) DFT study and NBO analysis of the metallotropic shifts in cyclopentadienyl(trimethyl)silane - germane and - stannane, Journal of Molecular Structure: THEOCHEM, 763, 21-28. doi:10.1016/j.theochem.2006.01.011
[13] Frisch, M.J. and Trucks, G.W., et al. (1998) GASSIAN 98 (Revision A. 3) Gaussian Incumbent, Pittsburgh, PA, USA.
[14] 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
[15] Becke, A.D., (1993) Density functional theory of electronic structure, Journal of Chemical Physical, 98, 5648. doi:10.1063/1.464913
[16] Sundaraganesan, N., Ilakiamani, S. and Dominic Joshua, B. (2007) Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3, 4-dimethylbenzaldehyde, Spectrochimica Acta Part A, 68, 680-687. doi:10.1016/j.saa.2006.12.046
[17] Seminario, J.M. and Politzer, P. (1995) Modern density function theory, A tool for chemistry, Elsevier, Amsterdam.
[18] Lee, C., Yang, W., Parr, R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Reviews, 37, 785-789. doi:10.1103/PhysRevB.37.785
[19] Hehre, W.J., Radom, L., Schleyer, P.V.R. and Pople, J.A., (1986) Ab initio molecular orbital theory, Wiley, New York.
[20] Christe, K.O., Wilson, W.W., Wilson, R.D., Bau, R. and Feng, J. (1990) Syntheses, properties, and structures of anhydrous tetramethylammonium fluoride and its 1:1 adduct with trans-3-amino-2-butenenitrile, Journal of American Chemical Society, 112, 7619-7625. doi:10.1021/ja00177a025
[21] Nakamoto, K., (1978) Infrared and raman spectra of inorganic and coordiation compounds, 3rd Edition, John Wiley, New York.
[22] Wyrzykowski, D., Maniecki, T., Pattek-Janczyk, A., Stanek, J. and Warnke, Z. (2005) Thermal analysis and spectroscopic characteristics of tetrabutylammonium tetrachloroferrate(III), Thermochimica Acta, 435, 92-98. doi:10.1016/j.tca.2005.05.007
[23] Wyrzykowski, D., Pattek-Janczyk, A. and Maniecki, T., et al. (2006) Thermal analysis of quinolinium tetrachloroferrate (III), Thermochimica Acta, 443, 72-77. doi:10.1016/j.tca.2005.12.023

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