ArticleJournal of molecular modeling2023
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses.
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 6 papers.
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Who cites it
6 citing papers in PubMed.
- Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle.Journal of molecular modeling · 2025Article
- Design and Exploration of Benzene Like Azobis Triazoles for Long-range Push-Pull Photo-Switching Attributes.Journal of fluorescence · 2025Article
- Article
- Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties.Journal of molecular modeling · 2024Article
- Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets.Journal of molecular modeling · 2024Article
- Structure-based screening of spJournal of molecular modeling · 2024Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes (A1-A6) have been created by end-group alterations of the Y123 framework as a standard (R).
methodsThe DFT-based investigations at B3LYP/6-31G + (d,p) level were applied to evaluate their properties. The planar geometries associated with these structures, which lead to improved conjugation, were validated by the estimation of molecular geometries. Dyes A1-A6 have shorter E
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