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Theoretical insights into the 1D-charge transport properties in a series of hexaazatrinaphthylene-based discotic molecules
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-12-26 , DOI: 10.1002/jcc.25152
Beibei An 1 , Keke Wen 1 , Songyan Feng 1 , Xiao Pan 1 , Wenpeng Wu 1 , Xugeng Guo 1 , Jinglai Zhang 1
Affiliation  

Discotic liquid crystal (DLC) materials have attracted considerable attention mainly due to their high charge carrier mobilities in quasi‐one‐dimensional columns. In this article, five hexaazatrinaphthylene‐based DLC molecules were investigated theoretically, and their frontier molecular orbital energy levels, crystal structures, and electron/hole drift mobilities were calculated by combination of density functional theory (DFT) and semiclassical Marcus charge transfer theory. The systems studied in this work include three experimentally reported molecules (1, 2, and 3) and two theoretically designed molecules (4 and 5). Compared with the 1–3 compounds, 4 and 5 have three more extended benzene rings in the π‐conjugated core. The present results show that the orders of the frontier molecular orbital energy levels and electron drift mobilities agree very well with the experiment. For 4 and 5, the electron/hole reorganization energies are lower than those of compounds 1–3. Furthermore, the calculated electron/hole transfer integral of 5 is the largest among all the five systems, leading to the highest electron and hole mobilities. In addition, the hydrophobicity and solubility were also evaluated by DFT, indicating that compound 5 has good hydrophobicity and good solubility in trichloromethane. As a result, it is expected that compound 5 can be a potential charge transport material in electronic and optoelectronic devices. © 2017 Wiley Periodicals, Inc.

中文翻译:

对一系列六氮杂三萘基盘状分子中一维电荷传输特性的理论见解

盘状液晶(DLC)材料因其在准一维柱中的高电荷载流子迁移率而引起了广泛关注。本文从理论上研究了五种六氮杂萘基 DLC 分子,并结合密度泛函理论 (DFT) 和半经典 Marcus 电荷转移理论计算了它们的前沿分子轨道能级、晶体结构和电子/空穴漂移迁移率。在这项工作中研究的系统包括三个实验报告的分子(1、2 和 3)和两个理论上设计的分子(4 和 5)。与 1-3 化合物相比,4 和 5 在 π 共轭核中多了三个延伸的苯环。目前的结果表明,前沿分子轨道能级和电子漂移迁移率的顺序与实验非常吻合。对于 4 和 5,电子/空穴重组能低于化合物 1-3。此外,计算的电子/空穴转移积分为 5,是所有五个系统中最大的,导致最高的电子和空穴迁移率。此外,还通过DFT对疏水性和溶解性进行了评价,表明化合物5具有良好的疏水性和在三氯甲烷中的良好溶解性。因此,预计化合物 5 可以成为电子和光电器件中潜在的电荷传输材料。© 2017 威利期刊公司。电子/空穴重组能低于化合物 1-3。此外,计算的电子/空穴转移积分为 5,是所有五个系统中最大的,导致最高的电子和空穴迁移率。此外,还通过DFT对疏水性和溶解性进行了评价,表明化合物5具有良好的疏水性和在三氯甲烷中的良好溶解性。因此,预计化合物 5 可以成为电子和光电器件中潜在的电荷传输材料。© 2017 威利期刊公司。电子/空穴重组能低于化合物 1-3。此外,计算的电子/空穴转移积分为 5,是所有五个系统中最大的,导致最高的电子和空穴迁移率。此外,还通过DFT对疏水性和溶解性进行了评价,表明化合物5具有良好的疏水性和在三氯甲烷中的良好溶解性。因此,预计化合物 5 可以成为电子和光电器件中潜在的电荷传输材料。© 2017 威利期刊公司。表明化合物5具有良好的疏水性和在三氯甲烷中的良好溶解性。因此,预计化合物 5 可以成为电子和光电器件中潜在的电荷传输材料。© 2017 威利期刊公司。表明化合物5具有良好的疏水性和在三氯甲烷中的良好溶解性。因此,预计化合物 5 可以成为电子和光电器件中潜在的电荷传输材料。© 2017 威利期刊公司。
更新日期:2017-12-26
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