The present work highlights unprecedented Ni-catalyzed reductive coupling of unactivated alkyl iodides with aryl acid chlorides to efficiently generate ketones under mild conditions.

Abstract This work emphasizes the synthesis of substituted vinyl arenes by reductive coupling aryl halides with bromides under mild and easy‐to‐operate nickel‐catalyzed reaction conditions. A broad range halides, including heteroaromatics, were employed to yielding products in moderate excellent yields high functional‐group tolerance. The nickel‐catalytic system displays good chemoselectivity between two C(sp 2 )‐halide partners, thus demonstrating a mechanistic pathway distinct from other...

We use a chemically accurate (4 kJ/mol) hybrid MP2:(PBE+D2) + ΔCCSD(T) method to determine relative stabilities of all possible π-complexes, alkoxides, and carbenium ions formed from propene, butene, pentene with the Al(2)O(7) Brønsted acid site in H-FER. The energetic order is > tert-alkoxides π-complexes as well primary secondary alkoxide species. Primary are not stationary points on potential energy surface. energetically most stable C3, C4, C5 surface species 2-propoxide, 2-butoxide,...

CeO2, characterized by its unique 4f electronic structure and high oxygen storage capacity, is widely recognized as an important catalyst support material in energy catalytic applications. Despite importance, the complexity of CeO2 nanoclusters poses challenges for structural characterization. Herein, we present a machine learning approach to accelerate global optimization cerium oxide nanocluster structures using high-dimensional neural network potential (HDNNP). Our methodology integrates...

Abstract The rates and mechanism of the reactions a series aryl‐ligated, anionic palladium(0) complexes Ar‐Pd 0 ‐(PPh 3 ) ‐ 2 with para ‐substituted iodobenzenes were investigated by means transient electrochemistry. reaction was found to be first order in each reactant proceed similarly oxidative addition aryl halides halide‐ligated species X‐Pd (PPh , although much faster less sensitive electronic factors. Owing short lifetime ( t 1/2 ≈︁ 1 – 5 ms) product this reaction, it could not...

A solar-blind photodetector based on single crystal β-Ga2O3 thin film transferred a SiC substrate with an Al2O3 buffer layer was prepared by unique ion-cutting process. The structure and micromorphology of the Ga2O3 characterized X-ray diffraction, photoelectron spectroscopy, scanning electron microscopy, respectively. Then, metal–semiconductor–metal (MSM) fabricated. performance MSM cells reveals excellent such as high spectra selectivity, extremely low dark current (28.7 pA at 10 V),...

Abstract Antioxidants scavenge reactive oxygen species and, therefore, are vitally important in the living cells. The antioxidant properties of eupatilin have recently been reported. In this article, reactions with hydroxyl radical (OH • ) solution studied using density functional theory calculations and polarizable continuum model. Three mechanisms considered including: sequential electron proton transfer (SEPT), loss (SPLET), hydrogen abstraction (HA). solvents different polarities, that...

Surface-plasmon mediated photoluminescence emission enhancement has been investigated for ZnO nanowire (NW)/Pt nanoparticle (NP) nanostructures by inserting an Al2O3 spacer layer. The thickness of the layer and Pt NPs capped on NWs are well controlled atomic deposition. It is found that property NW/Al2O3/Pt hybrid structure highly tunable with respect to inserted highest (∼14 times) near band obtained optimized 10 nm leading a ultraviolet–visible ratio 271.2 compared 18.8 bare NWs....

A novel hybrid core–shell structure of ZnO nanowires (NWs)/Ni as a pseudocapacitor electrode was successfully fabricated by atomic layer deposition nickel shell, and its capacitive performance systemically investigated. Transmission electron microscopy X-ray photoelectron spectroscopy results indicated that the NiO formed at interface between Ni where oxidized during ALD layer. Electrochemical measurement revealed Ti/ZnO NWs/Ni (1500 cycles) with 30 nm thick Ni–NiO shell had best...

Hg-based chalcogenides possess diverse structures, large nonlinear-optical (NLO) responses, and suitable birefringences, making them potentially for numerous crucial criteria of practical application as infrared (IR) NLO crystals. Here, a new pentanary sulfide K2Ba7HgIn4S16 has been discovered by high-temperature solid-state method. It crystallizes in the orthorhombic P21212 space group, its one-dimensional structure is constructed {[In2S7]8–}∞ chains isolated [HgS4]6– planar quadrilateral...

Inverted pyramid-based nanostructured black-silicon (BS) solar cells with an Al2O3 passivation layer grown by atomic deposition (ALD) have been demonstrated. A multi-scale textured BS surface combining silicon nanowires (SiNWs) and inverted pyramids was obtained for the first time lithography metal catalyzed wet etching. The reflectance of as-prepared about 2% lower than that more commonly reported upright SiNW over whole visible light spectrum, which led to a 1.7 mA cm−2 increase in short...

First-principles density functional theory (DFT) electronic structure calculations were carried out for the model halogen-doped VO2 (M1 phase) to evaluate effect of halogen (X = F, Cl, Br, I) doping on band edges. The structures X-doped with X at V site or O constructed basis 96-atom 2 × supercell monoclinic M1 phase VO2. Our results showed that gap Eg2 Cl-doped O1 (0.51 eV) is smaller than F-doped (0.61 and pure (0.78 eV). We also investigated substitution chlorine, bromine, iodine vanadium...

The mechanisms of highly regioselective iron(II)-catalyzed synthesis α-carboxylic acids from alkene derivatives and CO2 have been investigated using density functional theory (DFT) calculations at the B3LYP-D3 level. results show that overall catalytic cycle includes β-hydride elimination, hydrometalation, oxidative addition EtMgBr, reductive carboxylation CO2. However, first second steps could be replaced by a favored concerted one-step mechanism without forming iron hydride complex....

In this work, a machine learning model is developed to construct high-dimensional neural network potential search for the most stable structures of cerium oxide nanoclusters.

The morphological, structural and photoluminescence properties of one-dimensional ZnO/HfO2 core–shell nanowires (NWs) with various thicknesses HfO2 shell layers are studied in detail this work. ZnO NWs have been fabricated by a simple hydrothermal method, which then coated thin using atomic layer deposition (ALD). morphological characterization demonstrates that the shells polycrystalline structures grow on single-crystalline conformally. Moreover, core/shell show remarkable enhanced...