Nuclear inelastic scattering spectroscopy of tris(acetylacetonate)iron(III); A vibrational probe via the iron atom

Upali A. Jayasooriya, Jamie N. T. Peck, J. Elaine Barclay, Sinead M. Hardy, Aleksandr I. Chumakov, David J. Evans, Christopher J. Pickett, Vasily S. Oganesyan

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We report application of nuclear inelastic scattering (NIS) spectroscopy to the compound tris(acetylacetonate)iron(III), [Fe(III)(acac)3] enriched in 57Fe. Experimental results are compared with the simulated spectrum based on the normal mode analysis of the isolated [57Fe(III)(acac)3] molecule using DFT calculations. Good agreement between the peak positions and intensities of the simulated and experimental spectra enables complete and reliable assignment of the Fe-selective vibrational modes. It is concluded that in the solid state E modes are enhanced by coupling with the lattice modes. Additionally, infrared and Raman spectra of [Fe(III)(acac)3] are calculated from DFT and compared with experiment thus demonstrating the complementarity of these three vibrational spectroscopic techniques.
Original languageEnglish
Pages (from-to)119-123
Number of pages5
JournalChemical Physics Letters
Publication statusPublished - 15 Dec 2011

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