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Statements

Subject Item
n2:RIV%2F61989100%3A27640%2F14%3A86090909%21RIV15-GA0-27640___
rdf:type
skos:Concept n15:Vysledek
rdfs:seeAlso
http://www.sciencedirect.com/science/article/pii/S0014305714001487
dcterms:description
Vibrational spectra of the oligomeric models of polyaniline (PANI) were explored by quantum chemical and molecular mechanical tools. First, calibration calculations were performed on aniline sample where several computational models were compared with measured IR and Raman spectra. Based on this calibration, the ωB97XD/6-31G(d,p) level was used for optimization and spectra determination of powder polymer and PANI deposited on the glass surface. From the individual models of PANI it was found that spectral shape converge relatively fast with the length of oligomeric chain and octamers can be considered as the structures, which recover most of the spectral properties-both shape and intensities of individual peaks. As suggested by Stejskal, vibrational spectra provided by saturated chains consisting purely from aniline building blocks do not correlate with experimental values. However, the increasing amount of quinonic structures improves the agreement of computed spectra with experimental one substantially. The best correspondence occurs for the quinone:aniline ratio 1:3. This conclusion also follows from the fitted Raman spectrum calculated for the set of decameric structures-saturated and oxidized to three subsequent states (0, 2+, 4+, and 6+) where expansion coefficient of the 4+ state, which corresponds to two quinonic units clearly dominate. Vibrational spectra of the oligomeric models of polyaniline (PANI) were explored by quantum chemical and molecular mechanical tools. First, calibration calculations were performed on aniline sample where several computational models were compared with measured IR and Raman spectra. Based on this calibration, the ωB97XD/6-31G(d,p) level was used for optimization and spectra determination of powder polymer and PANI deposited on the glass surface. From the individual models of PANI it was found that spectral shape converge relatively fast with the length of oligomeric chain and octamers can be considered as the structures, which recover most of the spectral properties-both shape and intensities of individual peaks. As suggested by Stejskal, vibrational spectra provided by saturated chains consisting purely from aniline building blocks do not correlate with experimental values. However, the increasing amount of quinonic structures improves the agreement of computed spectra with experimental one substantially. The best correspondence occurs for the quinone:aniline ratio 1:3. This conclusion also follows from the fitted Raman spectrum calculated for the set of decameric structures-saturated and oxidized to three subsequent states (0, 2+, 4+, and 6+) where expansion coefficient of the 4+ state, which corresponds to two quinonic units clearly dominate.
dcterms:title
The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results
skos:prefLabel
The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results
skos:notation
RIV/61989100:27640/14:86090909!RIV15-GA0-27640___
n3:aktivita
n19:P
n3:aktivity
P(GAP108/11/1057)
n3:cisloPeriodika
Neuveden
n3:dodaniDat
n8:2015
n3:domaciTvurceVysledku
n12:3423603 n12:3359174
n3:druhVysledku
n16:J
n3:duvernostUdaju
n5:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
22848
n3:idVysledku
RIV/61989100:27640/14:86090909
n3:jazykVysledku
n11:eng
n3:klicovaSlova
MM simulations; QM calculations; IR and Raman spectroscopy; Polyaniline
n3:klicoveSlovo
n7:MM%20simulations n7:IR%20and%20Raman%20spectroscopy n7:Polyaniline n7:QM%20calculations
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[E0C22FD929F9]
n3:nazevZdroje
European Polymer Journal
n3:obor
n14:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
5
n3:projekt
n18:GAP108%2F11%2F1057
n3:rokUplatneniVysledku
n8:2014
n3:svazekPeriodika
57
n3:tvurceVysledku
Kulhánková, Lenka Maixner, Michal Peikertová, Pavlína Burda, Jaroslav Tokarský, Jonáš
n3:wos
000340311400006
s:issn
0014-3057
s:numberOfPages
11
n17:doi
10.1016/j.eurpolymj.2014.04.023
n10:organizacniJednotka
27640