Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. Academic Article uri icon


  • A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO4@Fe12F24(-OCH3)12]5- anion (1), the [Bi6{FeO4@Fe12O12(OH)12}(-O2CCCl3)12]+ cation (2) and its polymorph [Bi6{FeO4@Fe12O12(OH)10(H2O)2}(-O2CCF3)10]3+ (3). These results are contrasted with the exchange interactions present in the previously characterized [Fe6(OH)3Ge2W18O68(OH)6]11- and [H12As4Fe8W30O120(H2O)2]4- anions. The computational analysis shows that the most significant antiferromagnetic spin coupling takes place at the junction between each of the {Fe3O6(OH)3}/{Fe3F6(OCH3)3} framework motifs, a possibility that had been previously discarded in the literature on the basis of the Fe-Fe distances. For all the examined iron(III) Keggin structures, it is found that the magnitude of the magnetic couplings within each structural subunit follows the same trend.

published proceedings

  • J Phys Chem A

altmetric score

  • 5.3

author list (cited authors)

  • Bandeira, N., Sadeghi, O., Woods, T. J., Zhang, Y., Schnack, J., Dunbar, K., Nyman, M., & Bo, C.

citation count

  • 9

complete list of authors

  • Bandeira, Nuno AG||Sadeghi, Omid||Woods, Toby J||Zhang, Yuan-Zhu||Schnack, J├╝rgen||Dunbar, Kim||Nyman, May||Bo, Carles

publication date

  • February 2017