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  • Mijovilovich, Ana, et al. (author)
  • Functional groups and sulfur K-edge XANES spectra : study of sulfides and disulfides
  • 2010
  • In: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 114:35, s. 9523-9528
  • Journal article (peer-reviewed)abstract
    • Sulfur K-edge XANES was measured for two divalent sulfurs (dibenzyl and benzyl phenyl) and two disulfides (dibenzyl and diphenyl). The absorption spectra could be assigned using density functional theory with the “half core hole” approximation for the core hole including relaxation of selected excited states at the absorption edge. Analysis of the molecular orbitals shows that the characteristic double peak of the dibenzyl disulfide arises as a consequence of the enhanced splitting of the LUMO (lowest unoccupied molecular orbital) and the LUMO + 1. Exchange of the ligand benzyl by phenyl introduces more transitions at the absorption edge, which enhance the broadening in the divalent sulfur and splitting of the peaks of the disulfide. It is shown that different ligand groups introduce significant differences in the absorption edge, which poses a problem for the speciation analysis when the ligand groups are not clearly defined.
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3.
  • Mijovilovich, Ana, et al. (author)
  • The Interpretation of Sulfur K-edge XANES spectra: A case Study on Thiophene and Aliphatic Sulfur Compounds
  • 2009
  • In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455 .- 1089-5639 .- 1520-5215. ; 113, s. 2750-2756
  • Journal article (peer-reviewed)abstract
    • Sulfur K-edge XANES has been measured for three sulfur model compounds, dibenzothiophene, dibenzothiophene sulfone, and aliphatic sulfur (DL-methionine). The spectra have been simulated with Density Functional Theory (DFT) using a number of methods, including the half core hole approximation. Dipole transition elements were calculated and the transitions were convoluted with linearly increasing Gaussian functions in the first 20 eV of the near edge region. In the case of dibenzothiophene, relaxation of the first excited states in the presence of the core-hole gave a further improvement. The theoretical results reproduce well the features of the spectra and give insight in the relation between geometric structure and molecular orbitals. Though DL-methionine and dibenzothiophene show a similar sharp rise of the white line, their molecular levels are quite different, pointing out the difficulties in finding useful “fingerprints” in the spectra for specific compounds.
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