Owing to the difficulty in acquiring compounds with combined high energy bandgaps and lower‐lying intramolecular charge‐transfer excited states, the development of ultraviolet (UV) thermally activated delayed fluorescence (TADF) materials is quite challenging. Herein, through interlocking of the diphenylsulfone (PS) acceptor unit of a reported deep‐blue TADF emitter (CZ‐PS) by a dimethylmethylene bridge, CZ‐MPS, a UV‐emissive TADF compound bearing a shallower LUMO energy level and a more rigid structure than those of CZ‐PS is achieved. This represents the first example of a UV‐emissive TADF compound. Organic light‐emitting diode (OLED) using CZ‐MPS as the guest material can emit efficient UV light with emission maximum of 389 nm and maximum total external quantum efficiency (EQEmax) of 9.3%. Note that this EQEmax value is twice as high as the current record EQEmax (4.6%) for UV‐OLEDs. This finding may shed light on the molecular design strategy for high‐performance UV‐OLED materials.
Cocrystal engineering have been widely applied in pharmaceutical, chemistry and material fields. However, how to effectively choose coformer has been a challenging task on experiments. Here we develop a graph neural network (GNN) based deep learning framework to quickly predict formation of the cocrystal. In order to capture main driving force to crystallization from 6819 positive and 1052 negative samples reported by experiments, a feasible GNN framework is explored to integrate important prior knowledge into end-to-end learning on the molecular graph. The model is strongly validated against seven competitive models and three challenging independent test sets involving pharmaceutical cocrystals, π–π cocrystals and energetic cocrystals, exhibiting superior performance with accuracy higher than 96%, confirming its robustness and generalization. Furthermore, one new energetic cocrystal predicted is successfully synthesized, showcasing high potential of the model in practice. All the data and source codes are available at https://github.com/Saoge123/ccgnet for aiding cocrystal community.
A novel unsymmetrical phthalimide-containing phthalonitrile (PIPN) was successfully synthesized. The chemical structure of the PIPN monomer was confirmed by various spectroscopic techniques. Rheology and differential scanning calorimetry (DSC) revealed that the self-promoted curing reaction of the PIPN was an extremely sluggish process. The fully cured PIPN polymers showed excellent thermal properties revealed by thermogravimetric analysis (TGA) and DSC. IR and solid-state UV-Vis diffusion reflectance spectra confirmed the formation of the triazine and phthalocyanine ring during the curing reaction.Rheometric studies suggested that the curing reaction of phthalonitrile with a phthalimide group was faster compared to the reaction with a benzimidazole ring, and a nucleophilic addition reaction mechanism was successfully introduced to explain this phenomenon.
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