The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic and Aliphatic Sulfur Compounds

A. Mijovilovich, L. G. M. Pettersson, S. Mangold, M. Janousch, J. Susini, M. Salome, F. M. F. de Groot, B. M. Weckhuysen

Research output: Contribution to journalArticleAcademicpeer-review

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.
Original languageEnglish
Pages (from-to)2750-2756
Number of pages7
JournalJournal of Physical Chemistry A
Volume113
Issue number12
DOIs
Publication statusPublished - 26 Mar 2009

Keywords

  • X-ray-absorption
  • Density-functional theory
  • Fine-structure
  • Core-hole
  • Petroleum asphaltenes
  • Electronic-structure
  • Spectroscopy
  • Speciation
  • Energy
  • Metal

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