Trinuclear, oxo-centered transition metal carboxylates have attracted much attention, because of their extensive applications as industrial redox catalysts [1, 2].These polynuclear compounds are widely used as models for studying electronic and magnetic metal-metal interactions in clusters [3]. Jang et al. [4] studied the role of electron-transfer in mixed valence iron complexes. Yazdanbakhsh and his coworkers [5] synthesized mixed-ligand iron complexes containing unsaturated carboxylate ligands. The aim of this work is to investigate [Fe3O(OOCH)6(H2O)3] theoretically. The geometry optimization and vibrational frequencies was performed at the UB3LYP/ LANL2DZ level of Gaussian 03 software package [6]. The results confirmed the bidentate bridging formate ions. The calculated bond lengths showed one of the Fe-O distances is much longer than two others. This result is in accordance with Maragh et al. [7]. Figure 1 indicates the optimized geometry of [Fe3O(OOCH)6(H2O)3]. Fig. 1 The optimized geometry of [Fe3O(OOCH)6(H2O)3] References [1] G. L. Rempel, S. A. Fouda, Inorg. Chem. 18 (1979) 1. [2] J. S. Seo, D. Whang, H. Lee, S. I. Jun, J. Oh, Y. J. Jeon, K. Kim, Nature 404 (2000) 982. [3] a) D. M. D’Alessandro, F. R. Keene, Chem. Rev. 106 (2006) 2270. b) K. S. Gavrilenko, A. Addison, L. Thompson, V. V. Pavlishchuk, Theo. Exp. Chem. 40 (2004) 214. [4] H. G. Jang, et al., J. Am. Chem. Soc. 111 (1989) 173. [5] M. Yazdanbakhsh , M. H. Alizadeh, H. Z. Khorramdel, W. Frank .Z. Anorg. Allg. Chem. 633 (2007)1193. [6] M. J. Frisch, et al. Gaussian 03, Revision B.05, M. J. Frisch, et al. Gaussian, Inc., Pittsburgh, PA, 2003. [7] P. T. Maragh, S. E. Thomas, T. P. Dasgupta, Inorg. Chim. Acta 358 (2005) 3610.

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