, Volume 35, Issue 3, pp 231-236

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

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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.

Supported in part by the European Molecular Biology Organization, in part by National Science Foundation Grant GP-31373X, and in part by an award from the Biomedical Sciences Support Grant at the University of Utah (U.S. Public Health Science Grant RR-07092).
We wish to express our thanks to Drs. Hendrik Monkhorst and Richard Ault for many helpful discussions.