ArticleJournal of molecular modeling2023
Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed, 3 citations in OpenAlex.
- Analysis of molecular conjugation influence on color characteristics of indigo compounds.Journal of molecular modeling · 2026Article
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5 authors at 3 institutions in 2 countries.
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No grant is acknowledged in the PubMed record.
Abstract
backgroundIn the present work, DFT and time-dependent DFT calculations were performed to investigate the role of anchoring groups on the photophysical properties and reveal structure-property correlations of triphenylamine (TPA) derivatives. The selected anchoring groups are tetrazole, acrylamide, hydantoin, and rhodanine.
resultsOur results show that the different anchoring groups employed alter the planarity, intramolecular charge transfer properties, and HOMO-LUMO gap and hence influence the optoelectronic properties of the dyes. Although all molecules fulfill the basic requirements with suitable energy levels, band gap, absorption, and charge transfer properties, the dye with rhodanine acceptor (TPA4) was the most promising candidate due to its lowest HOMO-LUMO gap, red-shifted highest λ
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