Vogt Linda I, Dolgova Natalia V, Cotelesage Julien J H, Barney Monica, Sharifi Samin, Pickering Ingrid J, George Graham N
Molecular and Environmental Sciences Group, Department of Geological Sciences , University of Saskatchewan , Saskatoon , Saskatchewan S7N 5E2 , Canada.
Chevron Energy Technology Company , Richmond , California 94802 , United States.
J Phys Chem A. 2019 Apr 4;123(13):2861-2866. doi: 10.1021/acs.jpca.9b00908. Epub 2019 Mar 18.
Aryl and mixed aryl-alkyl organic sulfides are important species in a variety of fields, including the drug and food industries. They also are present in fossil fuels, where they contribute to the range of sulfur compounds that must be removed by the fuel industry. We have used sulfur K-edge X-ray absorption spectroscopy, in combination with density functional theory calculations, to study the aryl sulfide diphenyl sulfide and two different aryl-alkyl sulfides. The sulfur K near-edge X-ray absorption spectra are strongly affected by the coordination of the phenyl ring and are distinct from spectra of the alkyl sulfides. For diphenyl sulfide the spectra are predicted to be sensitive to rotation about the S-C bonds, with experimental spectra corresponding to a sum of thermally accessible conformations. We also have investigated the vapor-phase spectrum of diphenyl sulfide, which is found to be very similar to that of toluene solutions of the compound.
