Cp2TiCl2-catalyzed regioselective hydrocarboxylation of alkenes with CO2 to give carboxylic acids in high yields has been developed the presence iPrMgCl. The reaction proceeds a wide range under mild conditions. Styrene and its derivatives can transform α-aryl acids, aliphatic form alkanoic acids.

Carbonylation of o-arylanilines utilizing CO2 as a carbonyl source for the synthesis important phenanthridinones with free (NH)-lactam motif has been described under metal-free condition. A range were transformed to corresponding in high yields.

Abstract Phosphorene, a 2D(two‐dimensional) material, holds immense promise in various applications due to its unique properties. Here, comprehensive overview of their recent synthesis progresses, with specific focus on three phosphorene varieties: black phosphorene, blue and violet is provided. Black given versatile properties, extensively studied, but the challenges persist achieving scalable production high quality controllable thicknesses. The involves epitaxial methods results...

Using first-principles calculations, the structural stability, elastic strength, and formation enthalpies of four diborides MB2 (M = Tc, W, Re, Os) are investigated by means pseudopotential plane-waves method, as well roles covalency bond topology in phase incompressibility. Three candidate structures known transition-metal chosen to probe. The calculated lattice parameters, properties, Poisson's ratio, B/G ratio derived. It is observed that ReB2-type structure containing well-defined zigzag...

The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic cationic Sin(μ) (n = 20-30, μ 0, -1 +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number low-lying isomers are optimized at B3PW91/6-311 + G* level theory. Harmonic vibrational analysis has performed to assure that geometries stable. growth behaviors clearly indicate a transition from...

Rh(III)-catalyzed cascade oxidative alkenylation/cyclization of picolinamides and alkenes to furnish pyrido pyrrolone derivatives is described, in which three C–H bonds one N–H bond broke, while C–C C–N formed. The reaction proceeded with high yield regioselectivity stereoselectivity. Moreover, copper acetate can also be used catalytic amounts O2 serving as the terminal oxidant.

On the basis of first-principles techniques, we perform structure prediction for MoB2. Accordingly, a new ground-state crystal WB2 (P63/mmc, 2 fu/cell) is uncovered. The experimental synthesized rhombohedral R3̅m and hexagonal AlB2, as well theoretical predicted RuB2 structures, are no longer most favorite structures. By analyzing elastic constants, formation enthalpies, phonon dispersion, find that phase thermodynamically mechanically stable. high bulk modulus B, shear G, low Poisson's...

A variety of alkenylzirconocenes were efficiently carboxylated by CO2 utilizing the (IMes)CuCl catalyst yielding corresponding α,β-unsaturated carboxylic acids in good yields. This reaction could be carried out a one-pot operation via sequential carbozirconation alkynes and carboxylation using as starting materials under room temperature.

In order to explore new magnetic superhalogens, we have systematically investigated the structures, electrophilic properties, stabilities, and fragmentation channels of neutral anionic Fe(m)F(n) (m = 1, 2; n 1-7) clusters using density functional theory. Our results show that a maximum six F atoms can be bound atomically one Fe atom, Fe-Fe bonding is not preferred in Fe2F(n)(0/-) clusters. The computed electron affinities (EAs) indicate FeF(n) with ≥ 3 are while Fe2F(n) classified as...

Recent advancements in preparing few-layer black phosphorene (BP) are hindered by edge reconstruction challenges. Our previous studies have revealed the factors contributing to difficulty of growing BP. In this study, we successfully identified three reconstructed edges bi- and multilayer BP through a combination crystal structure analysis particle swarm optimization (CALYPSO) global search density functional theory (DFT). Notably, between adjacent layers proves more beneficial than...

Cp₂TiCl₂-catalyzed hydrocarboxylation of alkynes with CO₂ (atmospheric pressure) has been reported. A range were transformed to the corresponding α,β-unsaturated carboxylic acids in high yields regioselectivity.

Chemical vapor deposition (CVD) of transition-metal dichalcogenide (TMD) thin films, such as MoS2, on a gold (Au) surface has been regarded one the most promising approaches for mass production high-quality TMD films. However, mechanism CVD growth remains mystery, and many experimental observations, chemistry during initial stage formation T-phase MoS2 Au surface, remain unclear. In this study, we systematically explored MoS2CVD Au(111) by using density functional theory-based molecular...

Yttrium borides have attracted much attention for their superconducting and high chemical stability. However, the fundamental knowledge of mechanical properties hardness yttrium is rather lack. Here, we performed a systematic investigation on with various stoichiometries based an unbiased CALYPSO structure search method first-principles calculations. A new YB6 compound R3m hexagonal observed, which more stable than experimental synthesized Pm3̅m phase. The calculated formation enthalpy,...

To explore stable polynuclear magnetic superhalogens, we perform an unbiased structure search for iron-based systems based on pseudohalogen ligand CN using the CALYPSO method in conjunction with density functional theory. The superhalogen properties, and thermodynamic stabilities of neutral anionic Fe2(CN)5 Fe3(CN)7 clusters are investigated. results show that both have properties due to their electron affinities (EAs) vertical detachment energies (VDEs) significantly larger than those...

We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that impurity beryllium atom dramatically affects structures Aun clusters. averaged binding energies, fragmentation second-order difference highest occupied-lowest unoccupied molecular orbital energy gaps chemical hardness are investigated. All them...

The geometrical structures, relative stabilities, electronic and magnetic properties of calcium-doped gold clusters Au n Ca (n = 1–8) have been systematically investigated by employing density functional method at the BP86 level. optimised geometries show that ground-state structures are planar for 3–8) clusters. Ca-substituted +1 clusters, as well Au-capped −1Ca dominant growth patterns stabilities analysed based on averaged binding energies, fragmentation energies second-order difference...

The geometries, electronic and magnetic properties of neutral negatively charged Mn(coronene)m (M = V Ti; n, m 1, 2) complexes were investigated using density functional theory. results show that one or Ti atom prefers to occupy the η6-site in M(coronene)0/− be sandwiched between two coronene molecules M(coronene)20/− complexes. Two metal atoms always form a dimer interact with molecule. calculated vertical electron affinities transition energies are good agreement experimental values. This...

Using the first-principles calculations, structural features, mechanical properties, formation enthalpies, electronic properties and hardness of osmium carbides with various stoichometries have been investigated systematically. The stability, thermodynamic stability together show that Re2N–Os2C, OsB2–OsC2, trigonal P3̅m1 OsC2, OsC3, orthorhombic Cmmm OsC4 Ru2Ge3–Os2C3 are most stable structure for each kind compounds. But, OsB2–OsC2 dynamically unstable based on calculation phonon...

First-principles calculations were carried out to investigate the structure, phase stability, electronic property, and roles of metallicity in hardness for recently synthesized FeB4 with various different structures. Our calculation indicates that orthorhombic Pnnm symmetry is most energetically stable one. The other four new dynamically phases belong space groups monoclinic C2/m, Pmmn, trigonal R3̅m, hexagonal P63/mmc. Their mechanical thermodynamic stabilities are verified by calculating...

The narrow band gap of silicene severely hinders its application in nanoelectronic devices. Therefore, it is significant to open the and maintain high carrier mobility. And for that, adsorption different coverage superhalogens BO2 on surface have been investigated based density functional theory CALYPSO method. results show that unit prefers adsorb with adjacent mode irrespective size substrate. electronic structure analysis indicates states near Fermi level are mainly contributed by Si-p...