A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations

被引：7

作者：

Birgerson, J

Keil, M

Luo, Y

Svensson, S

Ågren, H

Salaneck, WR

机构：

[1] Dalarna Univ, S-78188 Borlange, Sweden

[2] Linkoping Univ, Dept Phys, IFM, S-58183 Linkoping, Sweden

[3] Obducat AB, S-20125 Malmo, Sweden

[4] Royal Inst Technol, S-10044 Stockholm, Sweden

[5] Univ Uppsala, Dept Phys, S-75121 Uppsala, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 392卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.05.054

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：100 / 104

页数：5

共 16 条

[1] Electronic transport in doped poly(3,4-ethylenedioxythiophene) near the metal-insulator transition [J].