Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches.
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| Title: | Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches. |
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| Authors: | Burganov, Timur1 (AUTHOR) timk90@mail.ru, Katsyuba, Sergey1 (AUTHOR), Monari, Antonio2 (AUTHOR), Kalinin, Alexey1 (AUTHOR), Sharipova, Sirina1 (AUTHOR), Assfeld, Xavier2 (AUTHOR) |
| Source: | Dyes & Pigments. Jan2021, Vol. 184, pN.PAG-N.PAG. 1p. |
| Subjects: | Absorption spectra, Ion pairs, Molecular dynamics, Electronic excitation, Spectrum analysis, Isomers, Electronic spectra, Fluorescence resonance energy transfer |
| Abstract: | The drastic differences in absorption spectra of structurally close quinoxalinone derivatives, containing electron-donor and -acceptor units, are rationalized, by means of theoretical tools. They are ascribed to the difference in the intramolecular charge-transfer character of the electronic transition corresponding to the experimental longest-wavelength absorption bands of these systems. Charge-transfer compounds are not luminescent in solutions, in contrast to their analogs with weaker charge-separation and longer π-conjugated backbone, which suggests that the main factor "switching-off" emission is related to their "push-pull" properties and the balance between the length of the π-conjugated backbone and the donor-acceptor strength. Furthermore, the protonation of the studied quinoxalinones is shown to result in a weakening of the donor-acceptor strengths and conjugation efficiency, thus limiting charge-transfer and producing the emission response in the acidified solutions. • The drastic differences in absorption spectra of structurally close quinoxalin-2-one isomers are theoretically rationalized. • The difference of ICT character of electronic excitations strongly influences the absorption spectra intensities. • The balance between the π-conjugation length and the D-π-A strength allows to fine-tune of electronic spectral properties. • The protonation results in weakening of the D-π-A strengths and conjugation efficiency decreasing CT and raising the emission. • ab initio molecular dynamics revealed a formation of strong ion pairs with the added acid affecting the spectral properties. [ABSTRACT FROM AUTHOR] |
| Copyright of Dyes & Pigments is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 146496497 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Burganov%2C+Timur%22">Burganov, Timur</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> timk90@mail.ru</i><br /><searchLink fieldCode="AR" term="%22Katsyuba%2C+Sergey%22">Katsyuba, Sergey</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Monari%2C+Antonio%22">Monari, Antonio</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kalinin%2C+Alexey%22">Kalinin, Alexey</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Sharipova%2C+Sirina%22">Sharipova, Sirina</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Assfeld%2C+Xavier%22">Assfeld, Xavier</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dyes+%26+Pigments%22">Dyes & Pigments</searchLink>. Jan2021, Vol. 184, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Absorption+spectra%22">Absorption spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Ion+pairs%22">Ion pairs</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+excitation%22">Electronic excitation</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Isomers%22">Isomers</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+spectra%22">Electronic spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Fluorescence+resonance+energy+transfer%22">Fluorescence resonance energy transfer</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The drastic differences in absorption spectra of structurally close quinoxalinone derivatives, containing electron-donor and -acceptor units, are rationalized, by means of theoretical tools. They are ascribed to the difference in the intramolecular charge-transfer character of the electronic transition corresponding to the experimental longest-wavelength absorption bands of these systems. Charge-transfer compounds are not luminescent in solutions, in contrast to their analogs with weaker charge-separation and longer π-conjugated backbone, which suggests that the main factor "switching-off" emission is related to their "push-pull" properties and the balance between the length of the π-conjugated backbone and the donor-acceptor strength. Furthermore, the protonation of the studied quinoxalinones is shown to result in a weakening of the donor-acceptor strengths and conjugation efficiency, thus limiting charge-transfer and producing the emission response in the acidified solutions. • The drastic differences in absorption spectra of structurally close quinoxalin-2-one isomers are theoretically rationalized. • The difference of ICT character of electronic excitations strongly influences the absorption spectra intensities. • The balance between the π-conjugation length and the D-π-A strength allows to fine-tune of electronic spectral properties. • The protonation results in weakening of the D-π-A strengths and conjugation efficiency decreasing CT and raising the emission. • ab initio molecular dynamics revealed a formation of strong ion pairs with the added acid affecting the spectral properties. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Dyes & Pigments is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.dyepig.2020.108797 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Absorption spectra Type: general – SubjectFull: Ion pairs Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Electronic excitation Type: general – SubjectFull: Spectrum analysis Type: general – SubjectFull: Isomers Type: general – SubjectFull: Electronic spectra Type: general – SubjectFull: Fluorescence resonance energy transfer Type: general Titles: – TitleFull: Stimuli-responsive emission of quinoxalinone-based compounds. From experimental findings to theoretical insight by means of multiscale computational spectroscopy approaches. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Burganov, Timur – PersonEntity: Name: NameFull: Katsyuba, Sergey – PersonEntity: Name: NameFull: Monari, Antonio – PersonEntity: Name: NameFull: Kalinin, Alexey – PersonEntity: Name: NameFull: Sharipova, Sirina – PersonEntity: Name: NameFull: Assfeld, Xavier IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 01 Text: Jan2021 Type: published Y: 2021 Identifiers: – Type: issn-print Value: 01437208 Numbering: – Type: volume Value: 184 Titles: – TitleFull: Dyes & Pigments Type: main |
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