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Sulfur K-edge X-ray Absorption Spectra for Dimethyl Sulfoxide in the Solvated Thallium(III), Indium(III), Gallium(III) and Aluminum(III) Ions
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
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2005 In: Physica Scripta, Vol. T115, 1077-1079 p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2005. Vol. T115, 1077-1079 p.
URN: urn:nbn:se:su:diva-24299OAI: diva2:197181
Part of urn:nbn:se:su:diva-6843Available from: 2007-05-15 Created: 2007-05-04Bibliographically approved
In thesis
1. Structure and bonding of sulfur-containing molecules and complexes
Open this publication in new window or tab >>Structure and bonding of sulfur-containing molecules and complexes
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Synchrotron-based spectroscopic techniques enable investigations of the many important biological and environmental functions of the ubiquitous element sulfur. In this thesis the methods for interpreting sulfur K-edge X-ray absorption near edge structure (XANES) spectra are developed and applied for analyses of functional sulfur groups. The influence of coordination, pH, hydrogen bonding, etc., on the sulfur 1s electronic excitations is evaluated by transition potential density functional theory. Analyses have been performed of reduced sulfur compounds in marine-archaeological wood from historical shipwrecks, including the Vasa, Stockholm, Sweden and the Mary Rose, Portsmouth, U.K.. The accumulation of sulfur as thiols in lignin-rich parts of the wood on the seabed is also a probable pathway in the natural sulfur cycle for how reduced sulfur enters fossil fuels via humic matter in anaerobic marine sediments. Sulfur K-edge XANES spectra for several biochemical model compounds and for coexisting isomeric sulfur species in cysteine and sulfite(IV) aqueous solutions have been analyzed with the aid of theoretical calculations. Cysteine derivatives are important for biochemical detoxification, and mercury(II) cysteine complexes in solution have been structurally characterized by means of Extended X-ray Absorption Fine Structure (EXAFS), Raman and 199Hg NMR spectroscopy. Lanthanoid(III) ions were found to coordinate eight dimethyl sulfoxide oxygen atoms in a distorted square antiprism in the solid state and in solution, by combining crystallography, EXAFS, XANES and vibrational spectroscopy. The mean M-O bond distances for the disordered crystal structures are in good agreement with those from the lattice-independent EXAFS studies. The different sulfur K-edge XANES spectra for the dimethyl sulfoxide ligands in the hexasolvated complexes of the trivalent group 13 metal ions, Tl(III), In(III), Ga(III) and Al(III), were interpreted by theoretical calculations.

Place, publisher, year, edition, pages
Stockholm: Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi, 2007. 105 p.
Sulfur species, x-ray absorption and vibrational spectroscopy, TP-DFT calculations
National Category
Chemical Sciences
Research subject
Structural Chemistry
urn:nbn:se:su:diva-6843 (URN)978-91-7155-423-9 (ISBN)
Public defence
2007-06-05, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 12 A, Stockholm, 10:00 (English)
Available from: 2007-05-15 Created: 2007-05-04 Last updated: 2010-01-15Bibliographically approved

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