Quantum-chemical study of the structure and optical properties of sensitized dyes of an indoline-thiazolidine series |
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Authors: | G V Baryshnikov B F Minaev and V A Minaeva |
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Institution: | 1.Khmel’nitskii National University,Cherkassy,Ukraine |
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Abstract: | Based on the density functional theory, quantum-chemical calculations of the structure and electronic absorption spectra of
the molecules D102, D149, and D205 of an indoline-thiazolidine series, which are used as sensitizers for solar cells, are
performed. Circular dichroism spectra are predicted. The mechanisms by which intra- and intermolecular electron transfer occur
upon excitation to a triplet state, as well as the relaxation mechanism, are described. The geometric and electronic structures
of the molecules under study in the ground singlet and excited triplet states are considered, and the relation between their
structure and photochemical properties is discussed. |
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Keywords: | |
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