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A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
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2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, 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 pi* resonances in both the measured and the calculated OK-edge adsorption spectrum demonstrate that the delocalized pi-system of the thiophene part of the molecule is extended up to the oxygen atoms of the molecule.

Place, publisher, year, edition, pages
2004. Vol. 392, no 1-3, 100-104 p.
Keyword [en]
ray-absorption spectra, light-emitting-diodes, carbon 1s, poly(3, 4-ethylenedioxythiophene), transition
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23551DOI: 10.1016/j.cplett.2004.05.054ISI: 000222405500019ScopusID: 2-s2.0-2942648351OAI: diva2:342249
QC 20100525 QC 20111103Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-11-03Bibliographically approved

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