Theoretical study of the excited state properties of luminescent phospholes.
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| Title: | Theoretical study of the excited state properties of luminescent phospholes. |
|---|---|
| Authors: | Burganov, Timur1 timk90@mail.ru, Katsyuba, Sergey1, Zagidullin, Almaz1, Oshchepkova, Elena1, Miluykov, Vasily1, Monari, Antonio2, Assfeld, Xavier2 |
| Source: | Dyes & Pigments. May2019, Vol. 164, p363-371. 9p. |
| Subjects: | Excited states, Luminescent probes, Phospholes, Excitation spectrum, Absorption |
| Abstract: | Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general geometrical changes taking place upon excitation and bearing a common character in the series of considered phospholes have been revealed. It is demonstrated that conjugation of P -heterole with exocyclic aryl fragments makes the main impact on the ground-state (electronic absorption) properties of phospholes. The main structural transformations of the excited states responsible for emission properties are shown to occur mostly inside the P -hetorole ring causing change in bonds ordering upon excitation. The general good agreement between the experiments and the calculations found for the considered systems suggests that the applied theoretical approach can be used as an effective predictive tool for the rational design of luminescent phospholes. Highlights • The excited states of various phospholes have been reliably characterized by means of TD-DFT. • The main structural changes upon excitation into S 1 have a common character for all the phospholes. • π-conjugation makes a strong impact on properties of both the ground and excited states of phospholes. • The errors in the calculation of electronic excitation energies do not exceed 0.2 eV. [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: 134688670 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Theoretical study of the excited state properties of luminescent phospholes. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Burganov%2C+Timur%22">Burganov, Timur</searchLink><relatesTo>1</relatesTo><i> timk90@mail.ru</i><br /><searchLink fieldCode="AR" term="%22Katsyuba%2C+Sergey%22">Katsyuba, Sergey</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zagidullin%2C+Almaz%22">Zagidullin, Almaz</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Oshchepkova%2C+Elena%22">Oshchepkova, Elena</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Miluykov%2C+Vasily%22">Miluykov, Vasily</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Monari%2C+Antonio%22">Monari, Antonio</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Assfeld%2C+Xavier%22">Assfeld, Xavier</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Dyes+%26+Pigments%22">Dyes & Pigments</searchLink>. May2019, Vol. 164, p363-371. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Excited+states%22">Excited states</searchLink><br /><searchLink fieldCode="DE" term="%22Luminescent+probes%22">Luminescent probes</searchLink><br /><searchLink fieldCode="DE" term="%22Phospholes%22">Phospholes</searchLink><br /><searchLink fieldCode="DE" term="%22Excitation+spectrum%22">Excitation spectrum</searchLink><br /><searchLink fieldCode="DE" term="%22Absorption%22">Absorption</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract TD-DFT calculations with the use of hybrid PBE0 functional and def-TZVP Alrich's basis set are shown to provide an excellent cost-effective computational approach for the treatment of the excited states of phospholes. The general geometrical changes taking place upon excitation and bearing a common character in the series of considered phospholes have been revealed. It is demonstrated that conjugation of P -heterole with exocyclic aryl fragments makes the main impact on the ground-state (electronic absorption) properties of phospholes. The main structural transformations of the excited states responsible for emission properties are shown to occur mostly inside the P -hetorole ring causing change in bonds ordering upon excitation. The general good agreement between the experiments and the calculations found for the considered systems suggests that the applied theoretical approach can be used as an effective predictive tool for the rational design of luminescent phospholes. Highlights • The excited states of various phospholes have been reliably characterized by means of TD-DFT. • The main structural changes upon excitation into S 1 have a common character for all the phospholes. • π-conjugation makes a strong impact on properties of both the ground and excited states of phospholes. • The errors in the calculation of electronic excitation energies do not exceed 0.2 eV. [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.2019.01.040 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 363 Subjects: – SubjectFull: Excited states Type: general – SubjectFull: Luminescent probes Type: general – SubjectFull: Phospholes Type: general – SubjectFull: Excitation spectrum Type: general – SubjectFull: Absorption Type: general Titles: – TitleFull: Theoretical study of the excited state properties of luminescent phospholes. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Burganov, Timur – PersonEntity: Name: NameFull: Katsyuba, Sergey – PersonEntity: Name: NameFull: Zagidullin, Almaz – PersonEntity: Name: NameFull: Oshchepkova, Elena – PersonEntity: Name: NameFull: Miluykov, Vasily – PersonEntity: Name: NameFull: Monari, Antonio – PersonEntity: Name: NameFull: Assfeld, Xavier IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 05 Text: May2019 Type: published Y: 2019 Identifiers: – Type: issn-print Value: 01437208 Numbering: – Type: volume Value: 164 Titles: – TitleFull: Dyes & Pigments Type: main |
| ResultId | 1 |
