KFU. Card publication. Tuning of quadratic nonlinear optical activity of chromophores with indolizine donor moiety and polyene π-bridge on the basis of electrochemical data

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TUNING OF QUADRATIC NONLINEAR OPTICAL ACTIVITY OF CHROMOPHORES WITH INDOLIZINE DONOR MOIETY AND POLYENE π-BRIDGE ON THE BASIS OF ELECTROCHEMICAL DATA

Form of presentation

Articles in international journals and collections

Year of publication

2023

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Authors, employees of KFU

Balakina Marina Yurevna, author

Other authors

Budnikova Yuliya Germanovna, author

Dudkina Yuliya , author

Islamova Liliya Nailevna, author

Kalinin Aleksey Aleksandrovich, author

Levickaya Alina Ibragimovna, author

Fazleeva Guzyal Midikhatovna, author

Fominykh Olga Dmitrievna, author

Bibliographic description in the original language

5. Y.H. Budnikova, Y.B. Dudkina, A.A. Kalinin, G.M. Fazleeva, L.N. Islamova, A.I. Levitskaya, O.D. Fominykh, M.Yu. Balakina. Electrochimica Acta 459 (2023) 142547 (11 p.).

Annotation

Electrochemical data (CV peak potentials, DPV potentials, frontier orbitals energy values and energy gap ΔEel) were used to characterize chromophores with isomeric indolizine donor moieties, different acceptors and polyene π-bridges of various length. A good correlation was found between the electrochemical ΔEel, optical ΔEopt and calculated ΔEqch (DFT) characteristics. Electrochemical data make it possible to determine the energies of frontier molecular orbitals independently, in contrast to ΔEopt one, calculated from λmax (UV-vis spectra). This advantage allows us to understand the origin of the chromophore energy gap changes when the nature of the donor, acceptor, or bridge varies. The polyene π-bridges are shown to provide better charge transfer ability compared to the hetarene-containing bridges; they are responsible for chromophore energy characteristics variation with changes in building blocks. The effect of the bridge length and the donor/acceptor end fragments is discussed. Indolizine donors produce NLO-chromophores with high first hyperpolarizability, β. The smallest ΔEel = 0.91 eV and the highest first hyperpolarizability - 1007⋅10− 30 esu are achieved for a chromophore with 1- methyl-2-(4-methoxyphenyl)indolizin-3-yl donor, 3-cyano-2-dicyanomethylene-5,5-dimethyl-2,5-dihydrofuran 4-yl acceptor and octatetraene π-bridge. The correlation between β and 1/(ΔEel) 2 is nearly linear. Polyene π-bridges provide high sensitivity of redox potentials to the nature of the donor and acceptor compared to chromophores with hetarene-containing bridges.

Keywords

Electrochemistry, Voltammetry, Nonlinear optical �hromophore, Indolizine donor , Polyene π-bridge

The name of the journal

ELECTROCHIMICA ACTA

URL

https://doi.org/10.1016/j.electacta.2023.142547

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

https://repository.kpfu.ru/eng/?p_id=283037&p_lang=2

Resource files

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Full metadata record

Field DC	Value	Language
dc.contributor.author	Balakina Marina Yurevna	ru_RU
dc.contributor.author	Budnikova Yuliya Germanovna	ru_RU
dc.contributor.author	Dudkina Yuliya	ru_RU
dc.contributor.author	Islamova Liliya Nailevna	ru_RU
dc.contributor.author	Kalinin Aleksey Aleksandrovich	ru_RU
dc.contributor.author	Levickaya Alina Ibragimovna	ru_RU
dc.contributor.author	Fazleeva Guzyal Midikhatovna	ru_RU
dc.contributor.author	Fominykh Olga Dmitrievna	ru_RU
dc.date.accessioned	2023-01-01T00:00:00Z	ru_RU
dc.date.available	2023-01-01T00:00:00Z	ru_RU
dc.date.issued	2023	ru_RU
dc.identifier.citation	5. Y.H. Budnikova, Y.B. Dudkina, A.A. Kalinin, G.M. Fazleeva, L.N. Islamova, A.I. Levitskaya, O.D. Fominykh, M.Yu. Balakina. Electrochimica Acta 459 (2023) 142547 (11 p.).	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=283037&p_lang=2	ru_RU
dc.description.abstract	ELECTROCHIMICA ACTA	ru_RU
dc.description.abstract	Electrochemical data (CV peak potentials, DPV potentials, frontier orbitals energy values and energy gap ΔEel) were used to characterize chromophores with isomeric indolizine donor moieties, different acceptors and polyene π-bridges of various length. A good correlation was found between the electrochemical ΔEel, optical ΔEopt and calculated ΔEqch (DFT) characteristics. Electrochemical data make it possible to determine the energies of frontier molecular orbitals independently, in contrast to ΔEopt one, calculated from λmax (UV-vis spectra). This advantage allows us to understand the origin of the chromophore energy gap changes when the nature of the donor, acceptor, or bridge varies. The polyene π-bridges are shown to provide better charge transfer ability compared to the hetarene-containing bridges; they are responsible for chromophore energy characteristics variation with changes in building blocks. The effect of the bridge length and the donor/acceptor end fragments is discussed. Indolizine donors produce NLO-chromophores with high first hyperpolarizability, β. The smallest ΔEel = 0.91 eV and the highest first hyperpolarizability - 1007⋅10− 30 esu are achieved for a chromophore with 1- methyl-2-(4-methoxyphenyl)indolizin-3-yl donor, 3-cyano-2-dicyanomethylene-5,5-dimethyl-2,5-dihydrofuran 4-yl acceptor and octatetraene π-bridge. The correlation between β and 1/(ΔEel) 2 is nearly linear. Polyene π-bridges provide high sensitivity of redox potentials to the nature of the donor and acceptor compared to chromophores with hetarene-containing bridges.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Electrochemistry	ru_RU
dc.subject	Voltammetry	ru_RU
dc.subject	Nonlinear optical �hromophore	ru_RU
dc.subject	Indolizine donor	ru_RU
dc.subject	Polyene π-bridge	ru_RU
dc.title	Tuning of quadratic nonlinear optical activity of chromophores with indolizine donor moiety and polyene π-bridge on the basis of electrochemical data	ru_RU
dc.type	Articles in international journals and collections	ru_RU