Theoretica chimica acta

, Volume 35, Issue 3, pp 231-236

First online:

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

  • Alfred TrautweinAffiliated withFachbereich Angewandte Physik, Universität des Saarlandes
  • , Frank E. HarrisAffiliated withDepartment of Physics, University of Utah
  • , Istvan DézsiAffiliated withCentral Research Institute for Physics

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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 C6H 5 and NO 2 groups in Fe(CN)5NOC6H 5 −3 and Fe(CN)5NO 2 −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 splittings Iron pentacyanide complexes