A new octamolybdate: Observation of the θ-isomer in [Fe(tpyprz) 2]2[Mo8O26]·3.7H 2O (tpyprz=tetra-2-pyridylpyrazine)

Damian G. Allis, Eric Burkholder, Jon Zubieta

Research output: Contribution to journalArticlepeer-review

105 Scopus citations


The hydrothermal reaction of Fe(CH3CO2)2, tetra-2-pyridylpyrazine (tpyprz) and (NH4)6Mo 7O24·4H2O yields purple crystals of [Fe(tpyprz)2]2[Mo8O26]·3. 7H2O. The discrete octamolybdate anions represent a new isomeric form, θ-[Mo8O26]4-. The cluster anion consists of four octahedra, two square pyramids, and two tetrahedra in an edge- and corner-sharing arrangement. A computational study of the isomer using both a single-point energy calculation of the crystallographic coordinates and a geometry optimization of the isomer at the Restricted Hartree-Fock level of theory illustrates the similarities of the θ-isomer and the low energy δ-isomer reported previously.

Original languageEnglish (US)
Pages (from-to)1145-1152
Number of pages8
Issue number7
StatePublished - Apr 15 2004


  • Building block approach
  • Hartree-Fock calculations
  • Hydrothermal synthesis
  • Octamolybdate
  • Organic-inorganic hybrid
  • Three-dimensional oxide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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