Author/Authors :
Jayasooriya، نويسنده , , Upali A. and Peck، نويسنده , , Jamie N.T. and Elaine Barclay، نويسنده , , J. and Hardy، نويسنده , , Sinead M. and Chumakov، نويسنده , , Aleksandr I. and Evans، نويسنده , , David J. and Pickett، نويسنده , , Christopher J. and Oganesyan، نويسنده , , Vasily S. Minkov، نويسنده ,
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.
