ArticleJournal of molecular modeling2026
Quantum chemical investigations on D-σ-A architecture based organic chemical species containing polyacenes (C
Article in Journal of molecular modeling, 2026. 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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3 authors.
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Abstract
contextPolyacenes are linear polycyclic aromatic hydrocarbons having π-conjugated structure. They have electron-donating nature which can be exploited to develop a novel class of compounds having applications in molecular organic electronics (MOE). In MOE research, an organic single-molecule diode (OSMD) occupies a special position due to their ability to mimic the output characteristic of an inorganic semiconducting diode. Current investigation focuses on π-conjugated organic molecules (π-COMs) containing polyacenes (C
methodsGaussian 16W software package was utilized for modeling and simulation of title π-COMs. Density functional theory (DFT) with B3LYP hybrid functional and 6-31G(d,p) basis set was used in all calculations. GaussView 6, GaussSum, and Multiwfn were used for analysis and postprocessing of results obtained from calculations performed using the Gaussian 16W software.
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