KFU. Card publication. Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene)malononitrile macroacceptors.

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THEORETICAL ESTIMATIONS OF DYNAMIC FIRST HYPERPOLARIZABILITY OF D-π-A CHROMOPHORES WITH FUSED (AZINYLMETHYLENE)MALONONITRILE MACROACCEPTORS.

Form of presentation

Articles in international journals and collections

Year of publication

2025

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Authors, employees of KFU

Balakina Marina Yurevna, author

Other authors

Levickaya Alina Ibragimovna, author

Fominykh Olga Dmitrievna, author

Bibliographic description in the original language

A.I. Levitskaya, O.D. Fominykh, A.A. Kalinin, M.Yu. Balakina. Computational and Theoretical Chemistry 1248 (2025) 115203. https://doi.org/10.1016/j.comptc.2025.115203

Annotation

Computational and Theoretical Chemistry

Keywords

Conformational search Solvent effect Dynamic electric properties Fused azinylmethylenemalononitrile Dipolar chromophores First hyperpolarizability Frontier orbitals composition analysis

The name of the journal

Computational and Theoretical Chemistry

URL

https://doi.org/10.1016/j.comptc.2025.115203

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

https://repository.kpfu.ru/eng/?p_id=321670&p_lang=2

Resource files

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1_s2.0_S2210271X25001392_main.pdf	1,48	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Balakina Marina Yurevna	ru_RU
dc.contributor.author	Levickaya Alina Ibragimovna	ru_RU
dc.contributor.author	Fominykh Olga Dmitrievna	ru_RU
dc.date.accessioned	2025-01-01T00:00:00Z	ru_RU
dc.date.available	2025-01-01T00:00:00Z	ru_RU
dc.date.issued	2025	ru_RU
dc.identifier.citation	A.I. Levitskaya, O.D. Fominykh, A.A. Kalinin, M.Yu. Balakina. Computational and Theoretical Chemistry 1248 (2025) 115203. https://doi.org/10.1016/j.comptc.2025.115203	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=321670&p_lang=2	ru_RU
dc.description.abstract	Computational and Theoretical Chemistry	ru_RU
dc.description.abstract	DFT study of nonlinear-optical chromophores Q', QPh, PP1 and Qon with fused (azinylmethylene)malononitrile macro-acceptors (azine is quinoline, quinoxaline, pyridopyrazine and quinoxaline-2-one) is performed. Small effect of conformation on the first hyperpolarizability, β, values is demonstrated. The solvent effect on the molecular polarizabilities is considered by the example of dioxane and dichloromethane both for static and dynamic cases. The ratios of β(2ω) for the cases solvent/gas increase gradually in a series Q', QPh, PP1 and Qon correlating with azine moiety aromaticity decrease. The highest β(2ω), 2655⋅10- 30 esu, is obtained for Qon in dichloromethane.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject		ru_RU
dc.title	Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene)malononitrile macroacceptors.	ru_RU
dc.type	Articles in international journals and collections	ru_RU