ArticleJournal of molecular modeling2025
Density functional modeling of cyano-tuned donor-acceptor molecules for organic photovoltaics.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextWe model a library of 36 π-conjugated small molecules of D-A-D and A'-D-A-D-A' types, combining donor cores (6H-pyrrolo[3,4-b]pyrazine or thieno[3,4-b]pyrazine), central acceptors (benzo[1,2-c:4,5-c']bis([1,2,5]thiadiazole) or [1,2,5]thiadiazolo[3,4-g]quinoxaline), and terminal acceptors (benzotriazole, isoindole, phthalimide, benzimidazole) each with or without cyano group. We evaluated frontier orbital energies, open-circuit voltage (V
methodMolecular geometries were optimized and electronic properties calculated using DFT at the B3LYP/6-31G level with Gaussian 16. Excited-state properties were obtained with TD-DFT at the same level of theory. Transition-density matrix, Hirshfeld electron-hole analyses and charge transfer analyses were carried out with Multiwfn 3.8_dev.
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