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Ågren, Hans; Blazevicius, Dovydas; Krucaite, Gintare; Bogoslovska, Alla; Grigalevicius, Saulius; Ali, Amjad; Baryshnikov, Glib; Dimitriev, Oleg, 2026, "Absorption and emission in D2-D1-A-D1-D2 type emitters", https://doi.org/10.18150/AEUZCU, RepOD, V1
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Data for the research project aiming at studies of the fluorescence emission from first excited state of the multiple conformers of donor-acceptor-donor (D-A-D) thermally activated delayed fluorescence (TADF) molecules with complex donor arms. These donors potentially provide additional options for charge trasfer emission through higher disorder, leading to broader emission spectra. Here, ab initio quantum chemistry methods (DFT/TDDFT/B3LYP method and double-ζ basis set 6-31G(d)) were used to optimize the first excited state of all conformers of the three molecules to calculate the fluorescence emission energy in relationship to the donor twisting in conformer. The ZIP archive consists of results of electronic-structure calculations. README.TXT file contains essential information related to the dataset.
electronic structure, emission, thermally activated delayed fluorescence
Dovydas Blazevicius, Gintare Krucaite, Alla Bogoslovska, Saulius Grigalevicius, Amjad Ali, Hans Ågren, Glib Baryshnikov, Oleg Dimitriev, 2025, A twisted double donor in donor-acceptor-donor D2-D1-A-D1-D2 type emitters yields multicomponent charge-transfer emission, RSC Advances, 15, 18559-18565 https://doi.org/10.1039/D5RA02848E doi: 10.1039/d5ra02848e
CC BY - Creative Commons Attribution 4.0
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