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A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations
Theoretical Chemistry, Royal Institute of Technology, S-100 44 Stockholm, Sweden.
Department of Physics, Uppsala University, S-751 21 Uppsala, Sweden.
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2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 392, no 1-3, 100-104 p.Article in journal (Refereed) Published
Abstract [en]

Near-edge X-ray absorption fine structure spectroscopy spectra of ethylenedioxythiophene has been recorded in gas phase at the carbon K-edge, sulphur L-edge and oxygen, K-edge. The experimental data has been interpreted with the help of a modified density functional code deMon. The good agreement between the calculated spectra and the measured one allows us to assign all observed resonances. The existence of p* resonances in both the measured and the calculated OK-edge adsorption spectrum demonstrate that the delocalized p-system of the thiophene part of the molecule is extended up to the oxygen atoms of the molecule. © 2004 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2004. Vol. 392, no 1-3, 100-104 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-45706DOI: 10.1016/j.cplett.2004.05.054OAI: diva2:266602
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-12

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Salaneck, William R
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