KFU. Card publication. Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments

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MOLECULAR MODELING OF METHACRYLIC COMPOSITE MATERIALS DOPED WITH NONLINEAR OPTICAL AZOCHROMOPHORES WITH VARIOUS ACCEPTOR FRAGMENTS

Form of presentation

Articles in international journals and collections

Year of publication

2022

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Authors, employees of KFU

Balakina Marina Yurevna, author

Other authors

Fominykh Olga Dmitrievna, author

Sharipova Anastasiya Vladimirovna, author

Bibliographic description in the original language

O.D. Fominykh, A.V. Sharipova , M.Yu. Balakina. Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments. Comp. Mater. Science 201 (2022) 110909 https://doi.org/10.1016/j.commatsci.2021.110909

Annotation

Computational Materials Science

Keywords

Azochromophores, Noncovalent interactions, Hydrogen bonding, Molecular modeling (co)methacrylic polymers

The name of the journal

Computational Materials Science

URL

https://doi.org/10.1016/j.commatsci.2021.110909

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=266986&p_lang=2

Resource files

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1_s2.0_S0927025621006157_main.pdf	4,04	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Balakina Marina Yurevna	ru_RU
dc.contributor.author	Fominykh Olga Dmitrievna	ru_RU
dc.contributor.author	Sharipova Anastasiya Vladimirovna	ru_RU
dc.date.accessioned	2022-01-01T00:00:00Z	ru_RU
dc.date.available	2022-01-01T00:00:00Z	ru_RU
dc.date.issued	2022	ru_RU
dc.identifier.citation	O.D. Fominykh, A.V. Sharipova , M.Yu. Balakina. Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments. Comp. Mater. Science 201 (2022) 110909 https://doi.org/10.1016/j.commatsci.2021.110909	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=266986&p_lang=2	ru_RU
dc.description.abstract	Computational Materials Science	ru_RU
dc.description.abstract	he methacrylate-based composite polymer materials with various weight content of azochromophores-guests – aminoazobenzenes with various acceptor moieties: AAB-NO2, AAB-DCV, AAB-TCV, and AAB-TCP, – are studied by atomistic modeling. Polymer matrices are PMMA, copolymer of methyl methacrylate and methacrylic acid, MMA-MAA, and copolymer MMA-MAZ, MAZ unit containing azochromophore, covalently attached to the side chain via spacer. The realization of various non-covalent interactions (hydrogen and π-π interactions) is considered, special emphasis is given to the role of chromophore structure and polymer matrix nature. It is shown that rather uniform distribution of chromophores in composite materials is retained even at 30 wt% content. In all composites with chromophore content growth both the number of non-covalently bound chro mophores and the proportion of chromophores bound inter se increase, while the proportion of chromophores, bound with polymer matrix, decreases. The number of hydrogen bonds (HBs) between chromophores-guests is determined mostly by the nature of the acceptor group of the chromophore, maximum number of HBs being formed by AAB-TCP. The MMA-MAA matrix allows realization of greater number of inter-chain HBs compared to MMA-MAZ matrix, while such bonds are absent in PMMA. Azochromophores in MAZ units of MMA-MAZ matrix form π-π-stacking structures with mostly codirected chromophore dipole moments, besides AAB-TCV guests form such stacking structures with host matrix chro mophores. Chromophores in MAZ units more easily interact with guests than with each other via π-π stacking. The studied matrices could be considered promising to be used as hosts at developing composite materials with quadratic nonlinear optical response.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Azochromophores	ru_RU
dc.subject	Noncovalent interactions	ru_RU
dc.subject	Hydrogen bonding	ru_RU
dc.subject	Molecular modeling (co)methacrylic polymers	ru_RU
dc.title	Molecular modeling of methacrylic composite materials doped with nonlinear optical azochromophores with various acceptor fragments	ru_RU
dc.type	Articles in international journals and collections	ru_RU