Journal Article

PreJuSER-111960

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Spectroscopic study of polyaniline emeraldine base: Modelling approach

Ibrahim, M. ; Koglin, E.FZJ*

2005
Drustvo Ljubljana

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Abstract: The polymerization of aniline by Cu(II) montmorillonite was studied using attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy. Experimental spectra were compared with that calculated by AM1, PM3, PM5, MINDO, Hartree-Fock, HF/6-31g(d), as well as Density Functional Theory, BLYP/DZVP and B3LYP/6-31g(d,p). Furthermore, the final heat of formation is studied as a function of temperature. Results indicate that, for aniline B3LYP/6-31G(d,p) calculated frequencies are in a good agreement with experimental data, while HF/6-31G(d) is the optimal in case of polyaniline. The vibrational calculations of a four-ring unit (emeraldine base:EB) are believed to be a good representation of the polyaniline at Cu(II)-montmorillonite. The final heat of formation is a function of polymerization and changed from aniline monomer to five ring repeat unit of polyaniline structure.

Keyword(s): J ; aniline (auto) ; polyaniline (auto) ; vibrational spectroscopy (auto) ; Ab initio calculation (auto) ; heat of formation (auto)

Note: Record converted from VDB: 16.11.2012

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Contributing Institute(s):

1. Agrosphäre (IBG-3)

Research Program(s):

1. Terrestrische Umwelt (P24)

Appears in the scientific report 2005

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Database coverage:
JCR ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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