TY  - JOUR
AU  - Ibrahim, M.
AU  - Koglin, E.
TI  - Spectroscopic study of polyaniline emeraldine base: Modelling approach
JO  - Acta chimica Slovenica
VL  - 52
SN  - 1318-0207
CY  - Ljubljana
PB  - Drustvo
M1  - PreJuSER-111960
SP  - 159 - 163
PY  - 2005
N1  - Record converted from VDB: 16.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000229826900010
UR  - https://juser.fz-juelich.de/record/111960
ER  -