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Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules

TitleAnalysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules
Publication TypeJournal Article
Year of Publication2002
AuthorsTakaoka, K, Otsuka, T, Naka, K, Niwa, A, Suzuki, T, Bureau, C, Maeda, S, Hyodo, K, Endo, K, Chong, DP
JournalJournal of Molecular Structure
Volume608
Pagination175-182
Date PublishedMay
Type of ArticleArticle
ISBN Number0022-2860
KeywordsAPPROXIMATION, C1S SPECTRA, CONTAINING, deMon DFT calculations, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON BINDING-ENERGIES, electronic state, interconversion, OLIGOMERS, polyaniline, POLYMERIZATION, POLYMERS, SPECTROSCOPY, XPS
Abstract

In order to clarify the electronic state of polyaniline synthesized electrochemically, we analyzed valence X-ray photoelectron spectra (XPS) and core-electron binding energies of N,N’-Diphenyl-1,4-phenylenediamine and polyaniline by deMon density-functional theory calculations (DFT) using the molecule and model molecule, respectively. Polyaniline has been synthesized electrochemically from two different thin films on platinum plates in oxidation and reduction states, respectively. Valence XPS of the conductive polymers were analyzed by deMon DFT calculations using model tetramers of the four chemical structural formulae (1S, 2S, 1A, and 2A) which MacDiarmid and co-workers proposed. We can conclude that the oxidized polyanililine corresponds to the 2A type, while the reduction form approximated the 1S type. (C) 2002 Elsevier Science B.V. All rights reserved.

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