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Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra

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dc.contributor.author Minisini B.
dc.contributor.author Messager G.
dc.contributor.author Piyanzina I.
dc.contributor.author Delorme N.
dc.contributor.author Bardeau J.
dc.date.accessioned 2018-09-18T20:05:42Z
dc.date.available 2018-09-18T20:05:42Z
dc.date.issued 2014
dc.identifier.issn 0022-4766
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/136442
dc.description.abstract © 2014 by Pleiades Publishing, Ltd. In this work we assessed the performance of the density functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained for [4-[( E)-phenylazo]phenyl]ethanol (ABOH) in the wave number range 900-1800 cm-1. The assignment of the ten most active vibrational modes is achieved using the hybrid B3LYP method with the 6-311++G(2d,2p) basis set. Two molecules of reference [N-ethyl-4-[( E)-(4-nitrophenyl)azo]anilino]ethanol (Disperse Red 1, DR1) and 4-[( E)-(4-nitrophenyl) azo]aniline (Disperse Orange 3, DO3) are also investigated in order to consider this method in the calculation of the Raman intensities. The experimental Raman spectrum of DR1 is compared with those of the three stable configurations obtained at the B3LYP/6-311++G(2 d,2p) level.
dc.relation.ispartofseries Journal of Structural Chemistry
dc.subject Azo dye
dc.subject DFT calculation
dc.subject Raman spectra
dc.title Vibrational analysis of [4-[(E)-phenylazo] phenyl]ethanol based on the comparison between the experimental and DFT calculated raman spectra
dc.type Article
dc.relation.ispartofseries-issue 5
dc.relation.ispartofseries-volume 55
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 843
dc.source.id SCOPUS00224766-2014-55-5-SID84917680760


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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