Distinctive and regular features of the IR spectra of transition metal tris(acetylacetonates)

The frequencies for the IR spectra of M(Acac) 3 (M = Sc, Ti, V, Cr, Fe, Mn, and Co) were qualitatively calculated by the Hartree-Fock-Roothaan method with the MIDI basis set including p and d polarization functions. It was demonstrated that the coordination entity of the manganese complex is deformed more strongly than that of the vanadium complex. A correlation diagram for the IR bands in the 200–1600 cm −1 range is presented for the complexes in the condensed state. A correlation was found between the experimental frequency of the M-O vibrations and the corresponding force constants.