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Journal of Structural Chemistry

2016 year, number 5

Experimental and theoretical characterization of Fe2Cr trinuclear-oxo-centered complex with a CF2ClCOO- bridge

A. Morsali, S. A. Beyramabadi, H. Chegini, N. Bozorgi, A. Moghadam-Elahabad
Islamic Azad University, Mashhad, Iran
Keywords: synthesis, oxo-centered, trinuclear, carboxylate, CFClCOO, DFT, AIM


In this work, an atrinuclear-oxo-centered complex of the CrFe2 type with the CF2ClCOO- bridging ligand is newly synthesized. The complex is characterized by experimental and theoretical methods. The optimized geometry and theoretical vibrational frequencies are computed using the density functional theory (DFT) method. Also, the AIM analysis was applied to study changes in topological parameters such as the electron density at critical points of all the bonds of the complex. In the optimized geometry of the complex, three metal ions form a trigonal-planar structure with a m3-O atom in its center. Each of M3+ metal ions has an octahedral coordination environment of oxygen atoms. The DFT results are in agreement with the experimental ones, confirming the validity of the optimized geometry for the complex.