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首页> 外文期刊>IUCrJ >Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenedi­imides
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Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenedi­imides

机译：有机晶体的电荷传输和光学性质的理论研究：4,5,9,10-吡啶二酰亚胺

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摘要

This work presents a systematic study of the conducting and optical properties of a family of aromatic di­imides reported recently and discusses the influences of side-chain substitution on the reorganization energies, crystal packing, electronic couplings and charge injection barrier of 4,5,9,10-pyrenedi­imide (PyDI). Quantum-chemical calculations combined with the Marcus–Hush electron transfer theory revealed that the introduction of a side chain into 4,5,9,10-pyrenedi­imide increases intermolecular steric interactions and hinders close intermolecular π–π stacking, which results in weak electronic couplings and finally causes lower intrinsic hole and electron mobility in t-C5-PyDI (μh = 0.004 cm2 V−1 s−1 and μe = 0.00003 cm2 V−1 s−1) than in the C5-PyDI crystal (μh = 0.16 cm2 V−1 s−1 and μe = 0.08 cm2 V−1 s−1). Furthermore, electronic spectra of C5-PyDI were simulated and time-dependent density functional theory calculation results showed that the predicted fluorescence maximum of t-C5-PyDI, corresponding to an S1→S0 transition process, is located at 485 nm, which is close to the experimental value (480 nm).
机译：这项工作对最近报道的一族芳香族二酰亚胺的导电和光学性质进行了系统研究，并讨论了侧链取代对4,5,9的重组能，晶体堆积，电子耦合和电荷注入势垒的影响， 10-吡啶二酰亚胺（PyDI）。量子化学计算与Marcus-Hush电子转移理论相结合表明，将侧链引入4,5,9,10-吡啶二酰亚胺中会增加分子间的空间相互作用，并阻碍紧密的分子间π-π堆积，从而导致弱的电子耦合最终导致t-C5-PyDI（μh= 0.004 cm2 V-1 s-1和μe= 0.00003 cm2 V-1 s-1）的本征空穴和电子迁移率低于C5-PyDI晶体（μh= 0.16 cm2 V-1 s-1和μe= 0.08 cm2 V-1 s-1）。此外，模拟了C5-PyDI的电子光谱，并随时间变化的密度泛函理论计算结果表明，与S1→S0跃迁过程相对应的t-C5-PyDI的预测荧光最大值位于485 nm附近。达到实验值（480 nm）。

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