Red-shifted optical absorption induced by donor–acceptor–donor p-extended dibenzalacetone derivatives.

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Autor(es): dc.creatorVasconcelos, Vitória Maria Rodrigues-
Autor(es): dc.creatorPostacchini, Bruna Bueno-
Autor(es): dc.creatorSantos, Helcio Silva dos-
Autor(es): dc.creatorMesquita Cajazeiras, Francisco Ferdinando-
Autor(es): dc.creatorFreire, Valder Nogueira-
Autor(es): dc.creatorAlves Junior, Clodomiro-
Autor(es): dc.creatorPessoa, Cláudia-
Autor(es): dc.creatorCosta, Roner Ferreira da-
Autor(es): dc.creatorVasconcelos, Igor Frota de-
Autor(es): dc.creatorBezerra, Eveline Matias-
Data de aceite: dc.date.accessioned2025-08-21T15:42:55Z-
Data de disponibilização: dc.date.available2025-08-21T15:42:55Z-
Data de envio: dc.date.issued2025-08-13-
Data de envio: dc.date.issued2024-
Fonte completa do material: dc.identifierhttps://www.repositorio.ufop.br/handle/123456789/20840-
Fonte completa do material: dc.identifierhttps://doi.org/10.1039/d4ra07256a-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1022329-
Descrição: dc.descriptionChalcones demonstrate significant absorption in the near ultraviolet-visible spectrum, making them valuable for applications such as solar cells, light-emitting diodes, and nonlinear optics. This study investigates four dibenzalacetone derivatives (DBAd), DBA, DBC, DEP, and DMA, examining the impact of electron-donating and electron-withdrawing groups and conjugation elongation on their electronic structure in solvents of varying polarities. Using the Polarizable Continuum Model (PCM) and timedependent density functional theory (TD-DFT), we characterized the excited states of these compounds. Our results reveal a consistent red-shift in the absorption spectrum, with electron-donating groups like ethoxy inducing a more pronounced red-shift than chlorine. Extending conjugation in DMA further shifted the absorption band to lower energy. Solvatochromism influenced the absorption intensities, underscoring the importance of evaluating parameters beyond lmax. Although our methodologies provided a satisfactory correlation between theoretical and experimental data, they also indicate the need for further theoretical models to accurately capture solute–solvent interactions and describe charge-separated states. The results indicated that dibenzalacetone derivatives have potential as alternative materials for development of organic solar cells.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsaberto-
Direitos: dc.rightsThis article is under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Fonte: PDF do artigo.-
Título: dc.titleRed-shifted optical absorption induced by donor–acceptor–donor p-extended dibenzalacetone derivatives.-
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