After the discovery of graphene, a lot of research has been conducted on two-dimensional (2D) materials. In order to increase the performance of 2D materials and expand their applications, two different layered materials are usually combined by van der Waals (vdW) interactions to form a heterostructure. In this work, based on first-principles calculation, some charming properties of the heterostructure constructed by Hf2CO2, AlN and GaN are addressed. The results show that Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures can keep their original band structure shape and have strong thermal stability at 300 K. In addition, the Hf2CO2/MN heterostructure has I-type band alignment structure, which can be used as a promising light-emitting device material. The charge transfer between the Hf2CO2 and AlN (or GaN) monolayers is 0.1513 (or 0.0414) |e|. The potential of Hf2CO2/AlN and Hf2CO2/GaN vdW heterostructures decreases by 6.445 eV and 3.752 eV, respectively, across the interface. Furthermore, both Hf2CO2/AlN and Hf2CO2/GaN heterostructures have remarkable optical absorption capacity, which further shows the application prospect of the Hf2CO2/MN heterostructure. The study of this work provides theoretical guidance for the design of heterostructures for use as photocatalytic and photovoltaic devices.
The convergent synthesis of a class of enediyne-imides as well as their palladium-catalyzed branching cyclizations, which can be accomplished in two ways leading to a set of polysubstituted furo[2,3-b]pyridines upon using the N-tosyl carboxamide moiety as an N,O-bisnucleophile, are presented.
A series of N-(1,3-diphenylallyl)benzenamine derivatives (M) were investigated by electrospray ionization mass spectrometry in the positive-ion mode. Both the anomalous [M-H] and the regular [M+H] were observed in the ESI mass spectra. The occurrence of [M-H] has been supported by accurate mass spectrometry, liquid chromatography mass spectrometry, and tandem mass spectrometry analysis. Calculation results indicated that formation of [M-H] is attributed to the ion-molecule reaction of M with the protonated ESI solvent molecule (e.g. CHOH) via hydride abstraction from a tertiary C-H. The competing ionization processes leading to [M-H] or [M+H] were significantly affected by the concentration of formic acid in the electrospray ionization solvent and the proton affinity of the N atom.
Benefited by the accessible ynamido-lithium intermediates Ib from a Cu-catalyzed azide-alkyne cycloaddition in the presence of stoichiometric amounts of LiOH, a mild and flexible three-component route to conjugated enyne scaffolds was successfully achieved via a formal E-selective olefination strategy.
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