Experimental and theoretical study of vibrational spectra of palladium(II) β-diketonates

Abstract The IR- and Raman spectra of two palladium β-diketonates, viz., palladium(II) hexafluoroacetylacetonate, Pd(hfac) 2 , and palladium(II) dipivaloylmethanate, Pd(dpm) 2 , were studied experimentally and theoretically. Density functional theory calculations were employed for detailed assignment of all important bands in the vibrational spectra of Pd(hfac) 2 and Pd(dpm) 2 . The theoretically predicted geometry and wavenumbers are in a good agreement with the experimental values. The comparison of Raman spectra of palladium β-diketonates in crystalline and gas phases allowed to separate the intramolecular and crystalline lattice normal modes.