Tris(perfluoroalkyl)germylethynyl Derivatives of Biphenyl Containing Ferrocenyl Donor Group: Structure, Spectra, and Photoinduced Intramolecular Electron Transfer Full article
| Journal |
Computational and Theoretical Chemistry
ISSN: 2210-271X |
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| Output data | Year: 2018, Volume: 1123, Pages: 50-60 Pages count : 11 DOI: 10.1016/j.comptc.2017.11.007 | ||||||
| Tags | DFT, Ferrocene, Germanium, Photoinduced electron redistribution | ||||||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Russian Foundation for Basic Research | 15-03-00830 |
| 2 | Russian Foundation for Basic Research | 17-03-00912 |
| 3 | Russian Foundation for Basic Research | 16-03-00319 |
Abstract:
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.
Cite:
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 AN OpenAlex
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 AN OpenAlex
Dates:
| Submitted: | Jul 31, 2017 |
| Accepted: | Nov 6, 2017 |
| Published online: | Nov 7, 2017 |
| Published print: | Jan 1, 2018 |
Identifiers:
| Web of science: | WOS:000424184600007 |
| Scopus: | 2-s2.0-85034608635 |
| Elibrary: | 31051092 |
| Chemical Abstracts: | 2017:1862243 |
| OpenAlex: | W2767711252 |