Theoretica chimica acta

, Volume 35, Issue 3, pp 231–236

Interpretation of experimental Mössbauer quadrupole splittings of iron pentacyanide complexes using molecular orbital theory

Authors

  • Alfred Trautwein
    • Fachbereich Angewandte PhysikUniversität des Saarlandes
  • Frank E. Harris
    • Department of PhysicsUniversity of Utah
  • Istvan Dézsi
    • Central Research Institute for Physics
Commentationes

DOI: 10.1007/BF00546907

Cite this article as:
Trautwein, A., Harris, F.E. & Dézsi, I. Theoret. Chim. Acta (1974) 35: 231. doi:10.1007/BF00546907
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Abstract

Semiempirical self-consistent-field molecular-orbital calculations are carried out for six iron-pentacyanide complexes and are used to interpret their experimental Mössbauer quadrupole splittings. Probable orientations are identified for the C6H5and NO2groups in Fe(CN)5NOC6H5−3and Fe(CN)5NO2−4. Calculations on Fe(CN)5NO−2 and Fe(CN)5NO−3 can simultaneously be brought into agreement with experiment by reparametrization to make the NO group more positively charged. All the calculations indicate the importance of including all the Fe 3d and 4p orbitals in the calculations and of considering neighboring-atom effects.

Key words

Mössbauer quadrupole splittingsIron pentacyanide complexes
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© Springer-Verlag 1974