Achieving Ultra-Narrow-Band Deep-Red Electroluminescence By a Soliton-type Dye Squaraine.

Due to the soliton-like electronic structural characteristics, cyanine dyes typically exhibit spectral behaviors such as large molar extinction coefficients, narrow spectra, and high fluorescence efficiency. However, their extensive applications as emitters in electroluminescence are largely ignored due to their serious emission quenching in the aggregation state. Herein, it is reported a squaraine dye (a type of cyanine) SQPhEt.

Band-like transport in solution-processed perylene diimide dianion films with high Hall mobility.

It is crucial to prepare high-mobility organic polycrystalline film through solution processing. However, the delocalized carrier transport of polycrystalline films in organic semiconductors has rarely been investigated through Hall-effect measurement. This study presents a strategy for building strong intermolecular interactions to fabricate solution-crystallized p-type perylene diimide (PDI) dianion films with a closer intermolecular π-π stacking distance of 3.

A theoretical study on π-stacking and ferromagnetism of the perylene diimide radical anion dimer and tetramer.

Ferromagnetism is rare in pure organic materials. Recently, the perylene diimide radical anion (PDI) salt prepared through solvothermal reduction by hydrazine hydrate has shown room-temperature ferromagnetism in our work [Jiang , , 2022, , 2108103]. Based on this, herein we conduct a theoretical study based on density functional theory (DFT) to reveal the stacked geometries between two NHPDI monomers for low-spin (LS) and high-spin (HS) states and their magnetic exchange interactions () using Yamaguchi's approximate spin projection.

Predicting the Feasibility of Copper(I)-Catalyzed Alkyne-Azide Cycloaddition Reactions Using a Recurrent Neural Network with a Self-Attention Mechanism.

The copper(I)-catalyzed alkyne-azide cycloaddition (CuAAC) reaction, a major click chemistry reaction, is widely employed in drug discovery and chemical biology. However, the success rate of the CuAAC reaction is not satisfactory as expected, and in order to improve its performance, we developed a recurrent neural network (RNN) model to predict its feasibility. First, we designed and synthesized a structurally diverse library of 700 compounds with the CuAAC reaction to obtain experimental data.

Chemical reaction-transport model of oxidized diethylzinc based on quantum mechanics and computational fluid dynamics approaches.

We developed and studied a chemical reaction-transport model for the production of zinc oxide (ZnO) with diethylzinc (DEZn) and oxygen (O). It was confirmed that a large number of ZnO particles were generated during the growth process by testing the internal particles of the cavity by X-ray diffraction. The formation of ZnO in the gas phase reaction was simulated using density functional theory, and the effect of nucleation and formation of nanoparticles on the growth of the films was revealed.

A DFT study on the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde in different solvents employing an OH-defected TiO cluster model.

Density functional theory calculations are employed to study the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde (4-BBA) in acetonitrile and in ethanol solvents. A totally relaxed TiOH cluster model is proposed to represent titanium dioxide (TiO) surfaces. The reduction selectivity of an adsorbed 4-BBA molecule on TiOH has been investigated.

Lead-Based Metal-Organic Framework with Stable Lithium Anodic Performance.

A microporous Pb-based metal-organic framework (MOF) [Pb(4,4'-ocppy)]·7HO (Pb-MOF) has been constructed from 4-(4-carboxyphenyl)pyridine N-oxide and Pb(NO). Structural analysis reveals that the Pb-MOF possesses three-dimensional framework with a one-dimensional rhombic channel. When tested as a lithium-ion battery anode, a reversible lithium storage capacity of 489 mAh g was maintained after 500 cycles at 100 mA g as well as excellent cycling stability.