Interpretation of experimental Mössbauer quadrupole splittings of iron pentacyanide complexes using molecular orbital theory
- Cite this article as:
- Trautwein, A., Harris, F.E. & Dézsi, I. Theoret. Chim. Acta (1974) 35: 231. doi:10.1007/BF00546907
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.