Change search
ReferencesLink to record
Permanent link

Direct link
Functional groups and sulfur K-edge XANES spectra: study of sulfides and disulfides
Utrecht University, The Netherlands.
Stockholm University, Faculty of Science, Department of Physics.
Utrecht University, The Netherlands.
Utrecht University, The Netherlands.
2010 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 114, no 35, 9523-9528 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 114, no 35, 9523-9528 p.
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-47112DOI: 10.1021/jp103109yOAI: diva2:373034
Available from: 2010-11-29 Created: 2010-11-29 Last updated: 2010-12-29Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Pettersson, Lars G.M.
By organisation
Department of Physics
In the same journal
Journal of Physical Chemistry A
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 11 hits
ReferencesLink to record
Permanent link

Direct link