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  • Title: The interpretation of sulfur K-edge XANES spectra: a case study on thiophenic and aliphatic sulfur compounds.
    Author: Mijovilovich A, Pettersson LG, Mangold S, Janousch M, Susini J, Salome M, de Groot FM, Weckhuysen BM.
    Journal: J Phys Chem A; 2009 Mar 26; 113(12):2750-6. PubMed ID: 19296706.
    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) by 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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