Share This Article:

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

Abstract Full-Text HTML Download Download as PDF (Size:1108KB) PP. 683-688
DOI: 10.4236/ns.2011.38091    4,846 Downloads   9,634 Views   Citations

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.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

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.

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

  
comments powered by Disqus

Copyright © 2019 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.