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Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials. / Шеповалов, Кирилл Максимович; Пешков, Роман Юрьевич; Бенасси, Энрико et al.

In: Physical Chemistry Chemical Physics, Vol. 24, No. 27, 20.06.2022, p. 16836-16851.

Research output: Contribution to journal › Article › peer-review

Harvard

Шеповалов, КМ, Пешков, РЮ, Бенасси, Э & Мостович, ЕА 2022, 'Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials', Physical Chemistry Chemical Physics, vol. 24, no. 27, pp. 16836-16851. https://doi.org/10.1039/d2cp01920e

APA

Шеповалов, К. М., Пешков, Р. Ю., Бенасси, Э., & Мостович, Е. А. (2022). Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials. Physical Chemistry Chemical Physics, 24(27), 16836-16851. https://doi.org/10.1039/d2cp01920e

Vancouver

Шеповалов КМ, Пешков РЮ, Бенасси Э, Мостович ЕА. Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials. Physical Chemistry Chemical Physics. 2022 Jun 20;24(27):16836-16851. doi: 10.1039/d2cp01920e

Author

Шеповалов, Кирилл Максимович ; Пешков, Роман Юрьевич ; Бенасси, Энрико et al. / Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials. In: Physical Chemistry Chemical Physics. 2022 ; Vol. 24, No. 27. pp. 16836-16851.

BibTeX

@article{58db674ef2a1499fab3283d4f74dbed7,
title = "Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials",
abstract = "Spiroconjugated hydrocarbons, and in particular spirenes, show unique properties among the numerous π-conjugated materials; they are quite rigid systems, with a subsequently small excitation reorganization energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and an efficient intramolecular through-space charge transport capability, leading to thermally-activated delayed fluorescence. In this work an efficient protocol for computing different properties of spirenes is described and validated. This protocol is then employed to investigate the structural properties, intra- and inter-ring interactions, vibrational and optical spectra of a series of symmetric spirenes, whose properties are compared with the corresponding non-spiroconjugated cyclic hydrocarbons. The effect of oxidation and reduction is analysed in detail.",
author = "Шеповалов, {Кирилл Максимович} and Пешков, {Роман Юрьевич} and Энрико Бенасси and Мостович, {Евгений Алексеевич}",
note = "This work was supported by Ministry of Science and Higher Education of Russian Federation projects Nr FSUS-2020-0036 and later FSUS-2021-0014. EB expresses his gratitude to the program “5-100” of the Russian Ministry of Education. Authors are grateful to the Supercomputing Centre of the Novosibirsk State University for provided computational resources (http://nusc.nsu.ru/).",
year = "2022",
month = jun,
day = "20",
doi = "10.1039/d2cp01920e",
language = "English",
volume = "24",
pages = "16836--16851",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "27",

}

RIS

TY - JOUR

T1 - Symmetric Spirenes: Promising Building Blocks for New Generation Opto-Electronic Materials

AU - Шеповалов, Кирилл Максимович

AU - Пешков, Роман Юрьевич

AU - Бенасси, Энрико

AU - Мостович, Евгений Алексеевич

N1 - This work was supported by Ministry of Science and Higher Education of Russian Federation projects Nr FSUS-2020-0036 and later FSUS-2021-0014. EB expresses his gratitude to the program “5-100” of the Russian Ministry of Education. Authors are grateful to the Supercomputing Centre of the Novosibirsk State University for provided computational resources (http://nusc.nsu.ru/).

PY - 2022/6/20

Y1 - 2022/6/20

N2 - Spiroconjugated hydrocarbons, and in particular spirenes, show unique properties among the numerous π-conjugated materials; they are quite rigid systems, with a subsequently small excitation reorganization energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and an efficient intramolecular through-space charge transport capability, leading to thermally-activated delayed fluorescence. In this work an efficient protocol for computing different properties of spirenes is described and validated. This protocol is then employed to investigate the structural properties, intra- and inter-ring interactions, vibrational and optical spectra of a series of symmetric spirenes, whose properties are compared with the corresponding non-spiroconjugated cyclic hydrocarbons. The effect of oxidation and reduction is analysed in detail.

AB - Spiroconjugated hydrocarbons, and in particular spirenes, show unique properties among the numerous π-conjugated materials; they are quite rigid systems, with a subsequently small excitation reorganization energy, and hence are excellent hole transporting materials. Furthermore they show chiroptical properties and an efficient intramolecular through-space charge transport capability, leading to thermally-activated delayed fluorescence. In this work an efficient protocol for computing different properties of spirenes is described and validated. This protocol is then employed to investigate the structural properties, intra- and inter-ring interactions, vibrational and optical spectra of a series of symmetric spirenes, whose properties are compared with the corresponding non-spiroconjugated cyclic hydrocarbons. The effect of oxidation and reduction is analysed in detail.

UR - http://www.scopus.com/inward/record.url?scp=85134428324&partnerID=8YFLogxK

U2 - 10.1039/d2cp01920e

DO - 10.1039/d2cp01920e

M3 - Article

C2 - 35781546

VL - 24

SP - 16836

EP - 16851

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 27

ER -

ID: 35305690