Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

Bandeira NAG, Sadeghi O, Woods TJ, Zhang Y-Z, Schnack J, Dunbar K, Nyman M, Bo C (2017)
JOURNAL OF PHYSICAL CHEMISTRY A 121(6): 1310-1318.

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Abstract
A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO4@Fe12F24(mu-OCH3)(12)](5-) anion (1), the [Bi6{FeO4@Fe12O12(OH)(12)}(mu-O2CCCl3)(12)]+ cation (2) and its polymorph [Bi6{FeO4@Fe12O12(OH)(10)(H2O)(2)}(mu-O2CCF3)(10)](3+) (3). These results are contrasted with the exchange interactions present in the previously characterized [Fe-6(OH)(3)Ge2W18O68(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.
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Bandeira NAG, Sadeghi O, Woods TJ, et al. Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. JOURNAL OF PHYSICAL CHEMISTRY A. 2017;121(6):1310-1318.
Bandeira, N. A. G., Sadeghi, O., Woods, T. J., Zhang, Y. - Z., Schnack, J., Dunbar, K., Nyman, M., et al. (2017). Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. JOURNAL OF PHYSICAL CHEMISTRY A, 121(6), 1310-1318. doi:10.1021/acs.jpca.6b10763
Bandeira, N. A. G., Sadeghi, O., Woods, T. J., Zhang, Y. - Z., Schnack, J., Dunbar, K., Nyman, M., and Bo, C. (2017). Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. JOURNAL OF PHYSICAL CHEMISTRY A 121, 1310-1318.
Bandeira, N.A.G., et al., 2017. Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. JOURNAL OF PHYSICAL CHEMISTRY A, 121(6), p 1310-1318.
N.A.G. Bandeira, et al., “Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 121, 2017, pp. 1310-1318.
Bandeira, N.A.G., Sadeghi, O., Woods, T.J., Zhang, Y.-Z., Schnack, J., Dunbar, K., Nyman, M., Bo, C.: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates. JOURNAL OF PHYSICAL CHEMISTRY A. 121, 1310-1318 (2017).
Bandeira, Nuno A. G., Sadeghi, Omid, Woods, Toby J., Zhang, Yuan-Zhu, Schnack, Jürgen, Dunbar, Kim, Nyman, May, and Bo, Caries. “Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates”. JOURNAL OF PHYSICAL CHEMISTRY A 121.6 (2017): 1310-1318.
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