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

• Published in: Vibrational spectroscopy Vol. 61; pp. 219 - 225
• Main Authors: Basova, Tamara V., Kiselev, Vitaly G., Filatov, Egor S., Sheludyakova, Liliya A., Igumenov, Igor K.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2012
• Subjects: DFT calculations; IR and Raman spectra; β-Diketonates of Pd(II); β-Diketonates of Pd(II); IR and Raman spectra; DFT calculations
• ISSN: 0924-2031; 1873-3697
• DOI: 10.1016/j.vibspec.2012.04.003

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.