TY - JOUR
T1 - Nuclear inelastic scattering spectroscopy of tris(acetylacetonate)iron(III); A vibrational probe via the iron atom
AU - Jayasooriya, Upali A.
AU - Peck, Jamie N. T.
AU - Elaine Barclay, J.
AU - Hardy, Sinead M.
AU - Chumakov, Aleksandr I.
AU - Evans, David J.
AU - Pickett, Christopher J.
AU - Oganesyan, Vasily S.
PY - 2011/12/15
Y1 - 2011/12/15
N2 - 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.
AB - 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.
U2 - 10.1016/j.cplett.2011.10.063
DO - 10.1016/j.cplett.2011.10.063
M3 - Article
VL - 518
SP - 119
EP - 123
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -