B-diketonate complexes of various metals have been used in the preparation of supported catalysts and as precursors of heterogeneous catalysts [1,2]. In this paper, the structure and vibrational spectra of cobalt(III) formylacetylacetonate, Co(FAA)3, were obtained by using Gaussian 03 package [3] at the B3LYP level and 6-31G**, 6-311G**, and 6-311++G** basis sets. Co(FAA)3 was synthesized and its infrared and Raman spectra were recorded. Fourier transform infrared and Raman spectra of Co(FAA)3 were clearly assigned. The calculated geometrical parameters and vibrational spectra of Co(FAA)3 were compared with the corresponding experimental ones of Co(FAA)3 and formylacetylacetone (FAA) as the ligand. The results showed that the theoretical levels are adequate enough for predicting the structure and vibrational spectra of the complex.

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