It is of great importance to understand the intrinsic relationship between phototautomerization and photoelectric properties for the exploration of novel organic materials. Here, in order to chemically control the protonation process, the aminated isoxazole derivative (2,2′-(isoxazolo[5,4-d]isoxazole-3,6-diyl)dibenzenaminium, DP-DA-DPIxz) with −N═ as the proton acceptor was designed to achieve the twisted intramolecular charge transfer (TICT) state which was triggered by an excited-state intramolecular proton transfer (ESIPT) process. This kind of protonation enhanced the intramolecular hydrogen bonding, conjugative effect, and steric hindrance effects, ensuring a barrierless spontaneous TICT process. Through the intramolecular proton transfer, the configuration torsion and conjugation dissociation of the DP-DA-DPIxz molecule was favored, which led to efficient charge separation and remarkable variations in light-emitting properties. We hope the present investigation will provide a new approach to design novel optoelectronic organic materials and shine light on the understanding of the charge transfer and separation process in molecular science.

中文翻译：

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胺化和质子化促进新型异恶唑衍生物，用于高效电子和空穴分离

理解光互变异构与光电性能之间的内在关系对于新型有机材料的探索具有重要意义。在这里，为了化学控制质子化过程，胺化异恶唑衍生物（2,2′-(异恶唑并[5,4- d ]异恶唑-3,6-二基)二苯胺，DP-DA-DPIxz）与-N=因为质子受体的设计是为了实现由激发态分子内质子转移（ESIPT）过程触发的扭曲分子内电荷转移（TICT）状态。这种质子化增强了分子内氢键、共轭效应和空间位阻效应，确保了无势垒的自发TICT过程。通过分子内质子转移，有利于DP-DA-DPIxz分子的构型扭转和共轭解离，从而实现有效的电荷分离和发光性能的显着变化。我们希望目前的研究将为设计新型光电有机材料提供一种新方法，并有助于理解分子科学中的电荷转移和分离过程。