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000111960 084__ $$2WoS$$aChemistry, Multidisciplinary
000111960 1001_ $$0P:(DE-HGF)0$$aIbrahim, M.$$b0
000111960 245__ $$aSpectroscopic study of polyaniline emeraldine base: Modelling approach
000111960 260__ $$aLjubljana$$bDrustvo$$c2005
000111960 300__ $$a159 - 163
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000111960 440_0 $$026844$$aActa Chimica Slovenica$$v52$$y2
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000111960 520__ $$aThe polymerization of aniline by Cu(II) montmorillonite was studied using attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy. Experimental spectra were compared with that calculated by AM1, PM3, PM5, MINDO, Hartree-Fock, HF/6-31g(d), as well as Density Functional Theory, BLYP/DZVP and B3LYP/6-31g(d,p). Furthermore, the final heat of formation is studied as a function of temperature. Results indicate that, for aniline B3LYP/6-31G(d,p) calculated frequencies are in a good agreement with experimental data, while HF/6-31G(d) is the optimal in case of polyaniline. The vibrational calculations of a four-ring unit (emeraldine base:EB) are believed to be a good representation of the polyaniline at Cu(II)-montmorillonite. The final heat of formation is a function of polymerization and changed from aniline monomer to five ring repeat unit of polyaniline structure.
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000111960 65320 $$2Author$$aaniline
000111960 65320 $$2Author$$apolyaniline
000111960 65320 $$2Author$$avibrational spectroscopy
000111960 65320 $$2Author$$aAb initio calculation
000111960 65320 $$2Author$$aheat of formation
000111960 7001_ $$0P:(DE-Juel1)VDB793$$aKoglin, E.$$b1$$uFZJ
000111960 773__ $$0PERI:(DE-600)2029709-9$$gVol. 52, p. 159 - 163$$p159 - 163$$q52<159 - 163$$tActa chimica Slovenica$$v52$$x1318-0207$$y2005
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000111960 9141_ $$y2005
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