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Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties

In order to evaluate spectral and nonlinear optical (NLO) properties of polymers and polymer composites containing natural hydroxyflavones as chain fragments or dopants, a theoretical analysis of absorption spectra of flavones, as well as calculations of values of their first hyperpolarizabilities a...

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Main Authors:	Mishurov, D., Voronkin, A., Roshal, A.
Format:	Article
Language:	English
Published:	НТК «Інститут монокристалів» НАН України 2019
Series:	Functional Materials
Subjects:	Modeling and simulation
Online Access:	http://dspace.nbuv.gov.ua/handle/123456789/157412
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id	irk-123456789-157412
record_format	dspace
spelling	irk-123456789-1574122019-06-21T01:25:00Z Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties Mishurov, D. Voronkin, A. Roshal, A. Modeling and simulation In order to evaluate spectral and nonlinear optical (NLO) properties of polymers and polymer composites containing natural hydroxyflavones as chain fragments or dopants, a theoretical analysis of absorption spectra of flavones, as well as calculations of values of their first hyperpolarizabilities and bond length alternation coefficients (BLA), were carried out. It has been shown that embedding hydroxyflavone fragments into polymer chains, glycidylation flavone hydroxyl groups, as well as twisting flavone molecules, result in improvement of optical properties of the flavone-containing polymers, namely in widening their transparency range into short-wavelength spectral region. The presence of basic amino-containing hardeners in polymers and polymer composites leads to a partial ionization of the flavone hydroxyl groups and, consequently, narrowing transparency range. The analysis of theoretical values - first hyperpolarizability values and BLA coefficients showed that natural polyhydroxyflavones are perspective chromophores for development of materials having a high NLO activity. 2019 Article Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties / D. Mishurov, A. Voronkin, A. Roshal // Functional Materials. — 2019. — Т. 26, № 1. — С. 164-173. — Бібліогр.: 29 назв. — англ. 1027-5495 DOI:https://doi.org/10.15407/fm26.01.164 http://dspace.nbuv.gov.ua/handle/123456789/157412 en Functional Materials НТК «Інститут монокристалів» НАН України
institution	Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection	DSpace DC
language	English
topic	Modeling and simulation Modeling and simulation
spellingShingle	Modeling and simulation Modeling and simulation Mishurov, D. Voronkin, A. Roshal, A. Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties Functional Materials
description	In order to evaluate spectral and nonlinear optical (NLO) properties of polymers and polymer composites containing natural hydroxyflavones as chain fragments or dopants, a theoretical analysis of absorption spectra of flavones, as well as calculations of values of their first hyperpolarizabilities and bond length alternation coefficients (BLA), were carried out. It has been shown that embedding hydroxyflavone fragments into polymer chains, glycidylation flavone hydroxyl groups, as well as twisting flavone molecules, result in improvement of optical properties of the flavone-containing polymers, namely in widening their transparency range into short-wavelength spectral region. The presence of basic amino-containing hardeners in polymers and polymer composites leads to a partial ionization of the flavone hydroxyl groups and, consequently, narrowing transparency range. The analysis of theoretical values - first hyperpolarizability values and BLA coefficients showed that natural polyhydroxyflavones are perspective chromophores for development of materials having a high NLO activity.
format	Article
author	Mishurov, D. Voronkin, A. Roshal, A.
author_facet	Mishurov, D. Voronkin, A. Roshal, A.
author_sort	Mishurov, D.
title	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
title_short	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
title_full	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
title_fullStr	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
title_full_unstemmed	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
title_sort	hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties
publisher	НТК «Інститут монокристалів» НАН України
publishDate	2019
topic_facet	Modeling and simulation
url	http://dspace.nbuv.gov.ua/handle/123456789/157412
citation_txt	Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties / D. Mishurov, A. Voronkin, A. Roshal // Functional Materials. — 2019. — Т. 26, № 1. — С. 164-173. — Бібліогр.: 29 назв. — англ.
series	Functional Materials
work_keys_str_mv	AT mishurovd hydroxyflavonecontainingpolymerstheoreticalpredictionofspectralandnonlinearopticalproperties AT voronkina hydroxyflavonecontainingpolymerstheoreticalpredictionofspectralandnonlinearopticalproperties AT roshala hydroxyflavonecontainingpolymerstheoreticalpredictionofspectralandnonlinearopticalproperties
first_indexed	2023-05-20T17:52:35Z
last_indexed	2023-05-20T17:52:35Z
_version_	1796154296586207232

Hydroxyflavone-containing polymers: theoretical prediction of spectral and nonlinear optical properties

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