Tris(perfluoroalkyl)germylethynyl Derivatives of Biphenyl Containing Ferrocenyl Donor Group: Structure, Spectra, and Photoinduced Intramolecular Electron Transfer Научная публикация
| Журнал |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
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| Вых. Данные | Год: 2018, Том: 1123, Страницы: 50-60 Страниц : 11 DOI: 10.1016/j.comptc.2017.11.007 | ||||||
| Ключевые слова | DFT, Ferrocene, Germanium, Photoinduced electron redistribution | ||||||
| Авторы |
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| Организации |
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Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 16-03-00319 |
| 2 | Российский фонд фундаментальных исследований | 17-03-00912 |
| 3 | Российский фонд фундаментальных исследований | 15-03-00830 |
Реферат:
Ferrocenyl derivatives with perfluorinated organometallic fragments are prospective sensitizers for photovoltaic devices which can provide higher stability and resistance to oxidation in comparison with the known analogs. For the development of the photovoltaic devices based on such molecules, the estimates of probabilities of photoinduced electron transfer both inside the molecule and from the molecule to the internal semiconductor electrode are required. In this work, the structural, electronic, spectral and radiative parameters of trialkylgermyl (alkyl = Me, n-C3H7, CF3, n-C3F7) derivatives of 4,4′-diethynylbiphenyl containing ferrocenyl donor group are considered. The spectral and radiative parameters of these compounds were calculated using the TD-DFT theory with the B3LYP, PBE0, BHandHLYP и CAM-B3LYP functionals. For all the molecules, the probabilities of photoinduced electron transfer to the outer molecular fragments inside the sensitizer are estimated on the basis of direct analysis of charge redistributions in the excited states.
Библиографическая ссылка:
Chuhmanov E.P.
, Ermolaev N.L.
, Plakhutin B.N.
, Ignatov S.K.
Tris(perfluoroalkyl)germylethynyl Derivatives of Biphenyl Containing Ferrocenyl Donor Group: Structure, Spectra, and Photoinduced Intramolecular Electron Transfer
Computational and Theoretical Chemistry. 2018. V.1123. P.50-60. DOI: 10.1016/j.comptc.2017.11.007 WOS Scopus РИНЦ OpenAlex CAPlus
Tris(perfluoroalkyl)germylethynyl Derivatives of Biphenyl Containing Ferrocenyl Donor Group: Structure, Spectra, and Photoinduced Intramolecular Electron Transfer
Computational and Theoretical Chemistry. 2018. V.1123. P.50-60. DOI: 10.1016/j.comptc.2017.11.007 WOS Scopus РИНЦ OpenAlex CAPlus
Даты:
| Поступила в редакцию: | 31 июл. 2017 г. |
| Принята к публикации: | 6 нояб. 2017 г. |
| Опубликована online: | 7 нояб. 2017 г. |
| Опубликована в печати: | 1 янв. 2018 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:000424184600007 |
| ≡ Scopus: | 2-s2.0-85034608635 |
| ≡ РИНЦ: | 31051092 |
| ≡ OpenAlex: | W2767711252 |
| ≡ Chemical Abstracts: | 2017:1862243 |