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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Donor—Acceptor Tubular Nanoaggregates of Cyclic Oligothiophenes. A Theoretical Study
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Donor—Acceptor Tubular Nanoaggregates of Cyclic Oligothiophenes. A Theoretical Study

机译：供体-环状寡噻吩的受体管状纳米聚集体。理论研究

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摘要

The geometries of neutral, monooxidized, and monoreduced donor—acceptor tubular aggregates ofcyclo[8]thiophene, cyclo[8](3,4-dicyanothiophene), and the corresponding donor—acceptor tubular nanoag-gregates containing up to 4 repeating units were fully optimized at MPWB 1 K/3-21 G~* level of theory. Thebinding energies between macrocycles in neutral donor—acceptor tubular aggregates (77-84 kcal/mol) werefound to be much higher compared to donor (43-45 kcal/mol) or acceptor (27-28 kcal/mol) aggregates.The oxidation or the reduction of the donor-acceptor tubular aggregates lead to a decrement in the bindingenergy. However, the reduction increases the binding in acceptor aggregates and decreases in donor ones,whereas the oxidation causes the opposite effect. In spite of a decrease in the binding energy in donor—acceptoraggregates in oxidized or reduced states, they remain the most thermodynamically stable formations.Donor—acceptor aggregates possess the lowest band gap among all studied systems (1.31 eV for the tetramer)and the photoexcitation of donor—acceptor aggregates results in almost complete electron transfer from donorto acceptor fragment, thus showing a very strong charge separation in the excited-state, which is highly desirablein materials with potential application in photovoltaic devices. Polaron cations are localized at donor fragments,whereas polaron anions are located at acceptor units.
机译：环[8]噻吩，环[8]（3,4-二氰基噻吩）的中性，单氧化和单还原的供体-受体管状聚集体的几何形状完全包含多达4个重复单元的供体-受体管状纳米聚集体在MPWB 1 K / 3-21 G〜*理论水平上进行了优化。发现中性供体-受体管状聚集体（77-84 kcal / mol）中大环之间的结合能比供体（43-45 kcal / mol）或受体（27-28 kcal / mol）中的大。供体-受体管状聚集体的减少导致结合能的降低。然而，还原增加了受体聚集体中的结合，而减少了供体聚集体，而氧化则产生相反的作用。尽管供体-受体聚集体的结合能下降，但它们仍然是热力学最稳定的形式。在所有研究的系统中，供体-受体聚集体的带隙最低（四聚体为1.31 eV）和光激发供体-受体聚集体的形成导致从供体到受体片段的电子几乎完全转移，因此在激发态下表现出非常强的电荷分离，这对于在光电器件中具有潜在应用的材料是非常理想的。极化子阳离子位于供体片段上，而极化子阴离子位于受体单元上。

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