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| 001 | 111960 | ||
| 005 | 20180211162631.0 | ||
| 024 | 7 | _ | |2 WOS |a WOS:000229826900010 |
| 037 | _ | _ | |a PreJuSER-111960 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Multidisciplinary |
| 100 | 1 | _ | |a Ibrahim, M. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Spectroscopic study of polyaniline emeraldine base: Modelling approach |
| 260 | _ | _ | |a Ljubljana |b Drustvo |c 2005 |
| 300 | _ | _ | |a 159 - 163 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Acta Chimica Slovenica |0 26844 |y 2 |v 52 |
| 500 | _ | _ | |a Record converted from VDB: 16.11.2012 |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a Terrestrische Umwelt |c P24 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK407 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a aniline |
| 653 | 2 | 0 | |2 Author |a polyaniline |
| 653 | 2 | 0 | |2 Author |a vibrational spectroscopy |
| 653 | 2 | 0 | |2 Author |a Ab initio calculation |
| 653 | 2 | 0 | |2 Author |a heat of formation |
| 700 | 1 | _ | |a Koglin, E. |b 1 |u FZJ |0 P:(DE-Juel1)VDB793 |
| 773 | _ | _ | |0 PERI:(DE-600)2029709-9 |g Vol. 52, p. 159 - 163 |p 159 - 163 |q 52<159 - 163 |t Acta chimica Slovenica |v 52 |x 1318-0207 |y 2005 |
| 909 | C | O | |o oai:juser.fz-juelich.de:111960 |p VDB |
| 913 | 1 | _ | |k P24 |v Terrestrische Umwelt |l Terrestrische Umwelt |b Erde und Umwelt |0 G:(DE-Juel1)FUEK407 |x 0 |
| 914 | 1 | _ | |y 2005 |
| 915 | _ | _ | |a Peer review unknown |0 StatID:(DE-HGF)0040 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 920 | 1 | _ | |k IBG-3 |l Agrosphäre |g IBG |0 I:(DE-Juel1)IBG-3-20101118 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)140610 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)IBG-3-20101118 |
| 980 | _ | _ | |a UNRESTRICTED |
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