ArticleMolecules (Basel, Switzerland)2025
DFT Study of Functionalized Benzoxazole-Based D-
Article in Molecules (Basel, Switzerland), 2025. 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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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- DFT-Based Design and Characterization of Organic Chromophores Based on Symmetric Thio-Bridge Quinoxaline Push-Pull (STQ-PP) for Solar Cells.Molecules (Basel, Switzerland) · 2026Article
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5 authors.
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Abstract
This theoretical work investigates the linear (absorption and emission) and nonlinear (first hyperpolarizability and TPA) optical properties of donor-π-acceptor (D-π-A) molecular architectures based on functionalized benzoxazoles, with potential applications in optoelectronic technologies such as OLEDs and solar cells. Four π-conjugated compounds were studied in the gas phase and in polar (methanol) and nonpolar (toluene) solvents, employing DFT with the B3LYP and CAM-B3LYP functionals and the 6-311++G(d,p) basis set, as implemented in Gaussian and Dalton. The results reveal that the chemical environment induces spectral shifts and modulates the intensity of electronic transitions. In particular, the compound
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