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X-ray diffraction and DFT structures of the pentacyanocarbonylferrate(3—) ion

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Abstract

Recently (Soria, D.B.; Aymonino, P.J. Spectrochim. Acta 1999, A55, 1243), we reported improved 13C NMR and IR and Raman spectra, as well as the TGA-DTA behavior of Na3[Fe(CN)5CO]·2H2O. We now report for the first time the structure of the anion obtained by x-ray diffraction (XRD) measurements performed with single crystals of the mixed Na16{[Fe(CN)5CO]4[Fe(CN)6]}··32H2O salt which crystallizes in the tetragonal I4/m space group, with a = 16.308(2), c = 15.418(2) Å, and Z = 2. The theoretical structure and the wave numbers corresponding to the normal modes of vibration of the [Fe(CN)5CO]3− (carbonylprusside) anion were calculated with DFT methods and compared with experimental results.

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Authors and Affiliations

  1. CEQUINOR and LANAIS EFO (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, 1900, La Plata, R. Argentina

    D.B. Soria & E.L. Varetti

  2. Research Carner Conicet, R. Argentina

    O.E. Piro (Member) & P.J. Aymonino

  3. IFLP-LANADI (CONICET), Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67, 1900, La Plata, R. Argentina

    O.E. Piro (Member)

Authors
  1. D.B. Soria
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  2. O.E. Piro
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  3. E.L. Varetti
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  4. P.J. Aymonino
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Soria, D., Piro, O., Varetti, E. et al. X-ray diffraction and DFT structures of the pentacyanocarbonylferrate(3—) ion. Journal of Chemical Crystallography 31, 471–477 (2001). https://doi.org/10.1023/A:1015659014622

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