The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10286190" target="_blank" >RIV/00216208:11320/14:10286190 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27360/14:86090909 RIV/61989100:27640/14:86090909

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.eurpolymj.2014.04.023" target="_blank" >http://dx.doi.org/10.1016/j.eurpolymj.2014.04.023</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.eurpolymj.2014.04.023" target="_blank" >10.1016/j.eurpolymj.2014.04.023</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results

Popis výsledku v původním jazyce

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 omega B97XD/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 thatspectral 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 ex

Název v anglickém jazyce

The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results

Popis výsledku anglicky

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 omega B97XD/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 thatspectral 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 ex

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

<a href="/cs/project/GAP108%2F11%2F1057" target="_blank" >GAP108/11/1057: Příprava, struktura a vlastnosti nanokompozitů vodivý polymer/fylosilikát</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

European Polymer Journal

ISSN

0014-3057

e-ISSN

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Svazek periodika

57

Číslo periodika v rámci svazku

May 2014

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

47-57

Kód UT WoS článku

000340311400006

EID výsledku v databázi Scopus

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