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- W2024046822 abstract "The geometries of neutral, mono-, and dioxidized tubular aggregates of cyclo[8]thiophenes containing up to 5 repeating units were fully optimized at the MPWB1K/3-21G* level of theory. Calculated interplane distances between macrocycles were found to be close to 3.1 Å for neutral and charged aggregates. The binding energies between macrocycles in neutral intermediates were in the range of 40−45 kcal/mol, increasing for monocations and dropping strongly for dicationic species due to electrostatic repulsion between polarons. It was established that there exists a noticeable interaction between π-orbitals of individual macrocycles in tubular aggregates as follows from decreasing of the band gap with a number of repeating units in aggregates and the polaron delocalization toward tube axes in oxidized species. A polaron pair is the most stable dicationic state for all studied molecules according to the calculations. A singlet polaron pair is more stable than a triplet one. The energy difference between singlet and triplet states is growing smaller with the size of the system, becoming zero for the pentamer corresponding to a completely dissociated bipolaron." @default.
- W2024046822 created "2016-06-24" @default.
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- W2024046822 date "2008-03-18" @default.
- W2024046822 modified "2023-10-03" @default.
- W2024046822 title "Tubular Aggregates of Cyclic Oligothiophenes. A Theoretical Study" @default.
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- W2024046822 doi "https://doi.org/10.1021/jp710654k" @default.
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