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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Abstract

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
Volume518
DOIs
Publication statusPublished - 15 Dec 2011

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