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Effect of Bulky Side Group on Donor and Acceptor Interactions and its Photoemission.
ChemPhysChem ( IF 2.9 ) Pub Date : 2020-09-17 , DOI: 10.1002/cphc.202000612
Kai Lin Woon 1 , Siti Aisyah Syaerah Mustapa 1 , Nor Shafiq Mohd Jamel 2 , Vannajan Sanghiran Lee 2 , Muhammad Zhafran Zakaria 2 , Azhar Ariffin 2
Affiliation  

Material designs that use donor and acceptor units are often found in organic optoelectronic devices. Molecular level insight into the interactions between donors and acceptors are crucial for understanding how such interactions can modify the optical properties of the organic optoelectronic materials. In this paper, tris(4‐(tert‐butyl)phenyl)amine (pTPA) was synthesized as a donor in order to compare with unmodified triphenylamine (TPA) in a donor–acceptor system by having 2,4,6‐triphenyl‐1,3,5‐triazine (TRZ) as an acceptor. Dimerization of donors and acceptors occurred in solvent when the concentration of solute is high. At 0 K, using a polarizable continuum model, the nitrogen atom of TPA is found to stack on top of the center of triazine of TRZ, whereas such alignment is offset in pTPA and TRZ. We attributed such alignment in TPA‐TRZ as the result of attractive interactions between partial localization of 2pz electrons at the nitrogen atom of TPA and the π deficiency of triazine in TPA‐TRZ. By taking into account random motions of the solvent effect at 300 K in quantum molecular dynamics and classical molecular dynamics simulations to interpret the marked difference in emission spectra between TPA‐TRZ and pTPA‐TRZ, it was revealed that the attractive interaction between pTPA and TRZ in toluene is weaker than TPA and TRZ. Because of the weaker attractive interaction between pTPA and TRZ in toluene, the dimers adopted numerous ground state conformations resulting in broad emission bands superimposed with multiple small Gaussian peaks. This is in contrast to TPA‐TRZ which has only one dominant dimer conformation. This study demonstrates that the strength of intermolecular interactions between donors and acceptors should be taken into consideration in designing supramolecular structures.

中文翻译:

庞大的侧基对供体和受体相互作用及其光发射的影响。

使用施主和受主单元的材料设计经常出现在有机光电器件中。对供体和受体之间的相互作用的分子水平的了解对于理解这种相互作用如何能够改变有机光电子材料的光学性质至关重要。本文中的三(4-(丁基)苯基)胺(p合成TPA)作为供体,以便通过以2,4,6-三苯基-1,3,5-三嗪(TRZ)作为受体与供体-受体体系中未修饰的三苯胺(TPA)进行比较。当溶质浓度高时,供体和受体的二聚作用在溶剂中发生。在0 K下,使用可极化连续体模型,发现TPA的氮原子堆积在TRZ三嗪中心的顶部,而这种排列在p TPA和TRZ中偏移。我们将TPA-TRZ中的这种对齐方式归因于2p z局部定位之间有吸引力的相互作用TPA-TRZ中TPA氮原子上的电子和三嗪π缺乏。通过在量子分子动力学和经典分子动力学模拟中考虑溶剂效应在300 K时的随机运动来解释TPA-TRZ和p TPA-TRZ之间发射光谱的显着差异,发现p TPA之间的吸引力相互作用甲苯中的TRZ比TPA和TRZ弱。由于p之间的吸引力相互作用较弱在甲苯中的TPA和TRZ中,二聚体采用了许多基态构象,从而导致宽发射带与多个小高斯峰叠加。这与仅具有一个主要二聚体构象的TPA-TRZ相反。这项研究表明,在设计超分子结构时应考虑到供体和受体之间的分子间相互作用的强度。
更新日期:2020-11-18
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