Calculation of infrared spectra for conformers of a dimeric fragment of the 2,6-hydroxyethylcellulose macromolecule in aqueous solution

Autor:	M. V. Korolevich, V. M. Andrianov
Rok vydání:	2010
Předmět:	Aqueous solution Absorption spectroscopy Infrared spectroscopy Ether Condensed Matter Physics Molecular dynamics chemistry.chemical_compound chemistry Computational chemistry Molecule Physical chemistry Conformational isomerism Spectroscopy Macromolecule
Zdroj:	Journal of Applied Spectroscopy. 77:13-21
ISSN:	1573-8647 0021-9037
Popis:	Based on both a complete calculation of normal vibration frequencies and absolute IR absorption band intensities of a dimeric fragment of the 2,6-hydroxyethylcellulose macromolecule and a comparison of the results with the corresponding experimental data, a detailed interpretation of the IR spectrum (1200–960 cm–1) of this polymer is given for the first time. Its conformational characteristics in aqueous solution at 20 and 70°C were determined by the molecular dynamics method. It is shown that the changes observed in IR spectra of hydroxyethylcellulose in aqueous solutions upon heating may be connected with conformational transitions of the ether side groups.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9cb89139f11e87bf65161350895e528f https://doi.org/10.1007/s10812-010-9287-7 Zobrazit plný text záznamu Plný text ve formátu PDF