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
.pdf
Скупови објеката
Марија Илић
Radovi istraživača
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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