Adsorption and Polymerization of Aniline on Cu(II)-Montmorillonite: Vibrational Spectroscopy and ab Initio Calculation
Објеката
- Тип
- Рад у часопису
- Верзија рада
- објављена верзија
- Језик
- енглески
- Креатор
- M. Ilić, E. Koglin, A. Pohlmeier, H. D. Narres, M. J. Schwuger
- Извор
- Langmuir
- Датум издавања
- 2000
- Сажетак
- Batch adsorption experiments in the presence of oxygen were performed to study the interlayer reactions of aniline on Cu(II)-montmorillonite in aqueous solutions. At concentrations below a critical value of CC ) 2.6 mmol dm-3 only a colored Cu(II)-aniline complex is formed, characterized by a stability constant of log(Kassoc/dm3 mol-1) ) 1.5. At concentrations beyond Cc aniline polymerizes yielding a dark brown product, which is identified by two vibrational spectroscopy techniques, attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy and FT-Raman spectroscopy. Vibrational assignment of aniline, polyaniline, and the interlayer reaction products of aniline at Cu(II)-montmorillonite was achieved by a comparison of the band position and intensity observed in the ATR and FT-Raman spectra with wavenumbers and intensities (IR and Raman) from ab initio quantum-mechanical calculations. Density functional theory (DFT, B3LYP/6-31G*) has been used to calculate the geometry, frequencies, and intensities (IR and Raman) of aniline. The geometry and 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 geometry of EB was fully optimized at the Hartree-Fock level of theory. The data of polyaniline presented suggest that IR and Raman data calculated ab initio on relatively short oligomers (quantum-mechanical oligomer approach) may provide valuable information regarding the interpretation of vibrational spectra of polymers. From the comparison of experiments and calculations, it is concluded that a catalytic/intercalation polymerization of aniline to polyaniline took place inside the interlayer of the Cu(II)-montmorillonite clay mineral.
- том
- 16
- Број
- 23
- почетак странице
- 8946
- крај странице
- 8951
- doi
- 10.1021/la000534d
- issn
- 0743-7463
- Subject
- Анилин, адсорпција, полимеризација, Cu(II)-Монтморилонит, ФТИР, аб инитио прорачун
- Aniline, adsorption, polymerization, Cu(II)-Montmorillonite, FTIR, ab Initio Calculation
- Шира категорија рада
- M20
- Ужа категорија рада
- М21
- Права
- Отворени приступ
- Лиценца
- All rights reserved
- Формат
- Медија
la000534d.pdf
M. Ilić, E. Koglin, A. Pohlmeier, H. D. Narres, M. J. Schwuger. "Adsorption and Polymerization of Aniline on Cu(II)-Montmorillonite: Vibrational Spectroscopy and ab Initio Calculation" in Langmuir (2000). https://doi.org/ 10.1021/la000534d
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