A5086502959- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Catalytic C–H Functionalization Methods
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Catalytic Cross-Coupling Reactions
- Cyclopropane Reaction Mechanisms
- Molecular Sensors and Ion Detection
- Molecular Junctions and Nanostructures
- Organoboron and organosilicon chemistry
- Boron and Carbon Nanomaterials Research
- Synthesis and Catalytic Reactions
- Carbon Nanotubes in Composites
- Luminescence and Fluorescent Materials
- Graphene research and applications
- Atomic and Molecular Physics
- Fullerene Chemistry and Applications
- Sulfur-Based Synthesis Techniques
- Radical Photochemical Reactions
- Fluorine in Organic Chemistry
- Advanced biosensing and bioanalysis techniques
- Synthesis and Properties of Aromatic Compounds
- Photochemistry and Electron Transfer Studies
- Ion-surface interactions and analysis
- Laser-induced spectroscopy and plasma
Donostia International Physics Center
2020-2025
Ikerbasque
2020-2025
Chinese Academy of Medical Sciences & Peking Union Medical College
2024
Northwestern Polytechnical University
2014-2024
Shandong University of Science and Technology
2008-2024
Shanghai University of Electric Power
2024
East China Normal University
2013-2023
Shanghai University
2006-2023
University of Central Florida
2013-2023
China West Normal University
2018-2023
Experimental heats of formation and enthalpies obtained from G4 calculations both find that the resonance stabilization two unpaired electrons in triplet O2, relative to hydroxyl radicals, amounts 100 kcal/mol. The origin this huge energy is described within contexts molecular orbital (MO) valence-bond (VB) theory. Although O2 a diradical, thermodynamic unfavorability its hydrogen atom abstraction oligomerization reactions can be attributed very large energy. unreactivity toward these modes...
DFT calculations suggest that the unexpected meta product in copper-catalyzed arylation of anilide is formed via a Heck-like four-membered-ring transition state involving Cu(III)-Ph species. A competitive electrophilic substitution mechanism delivers ortho when methoxy group present at position pivanilide. series experiments including kinetic studies support involvement Cu(I) catalyst.
Synthesis of well-ordered reduced dimensional carbon solids with extended bonding remains a challenge. For example, few single-crystal organic monomers react under topochemical control to produce solids. We report mechanochemical synthesis in which slow compression at room temperature uniaxial stress can convert polycrystalline or benzene monomer into single-crystalline packings nanothreads, one-dimensional sp3 nanomaterial. The long-range order over hundreds microns these crystals allows...
Carbon nanothreads are a new one-dimensional sp3 carbon nanomaterial. They assemble into hexagonal crystals in room temperature, nontopochemical solid-state reaction induced by slow compression of benzene to 23 GPa. Here we show that pyridine also reacts under form well-ordered product: C5NH5 nitride nanothreads. Solid has different crystal structure from solid benzene, so the formation low-dimensional crystalline solids small aromatics may be general phenomenon enables chemical design...
How might fully saturated benzene polymers of composition [(CH)6]n form under high pressure? In the first approach to answering this question, we examine stepwise increase in saturation a one-dimensional stack molecules by enumerating partially polymer intermediates, subject constraints unit cell size and energy. Defining number four-coordinate carbon atoms per formula as degree saturation, set isomers for degree-two degree-four can be generated either thinking propagation building blocks or...
Sodium metal anodes (SMAs) suffer from extremely low reversibility (<20%) in carbonate-based electrolytes-this piece of knowledge gained previous studies has ruled out the application carbonate solvents for sodium batteries. Here, we overturn this conclusion by incorporating fluoroethylene (FEC) as cosolvent that renders a Na plating/stripping efficiency >95% with conventional NaPF6 salt at regular concentration (1.0 M). The peculiar role FEC is firstly unraveled via its involvement into...
We describe the synthetically useful enantioselective addition of Br-CX3 (X=Cl or Br) to terminal olefins introduce a trihalomethyl group and generate optically active secondary bromides. Computational experimental evidence supports an asymmetric atom-transfer radical (ATRA) mechanism in which stereodetermining step involves outer-sphere bromine abstraction from [(bisphosphine)RhII BrCl] complex by benzylic intermediate. This appears unprecedented catalysis.
Compared with their monometallic counterparts, bimetallic nanoparticles often show enhanced catalytic activity associated the interface. Direct quantitation of at interface is important for understanding enhancement mechanism, but challenging experimentally. Here using single-molecule super-resolution catalysis imaging in correlation electron microscopy, we report first quantitative visualization within single nanoparticles. We focus on heteronuclear PdAu that present a well-defined Pd-Au...
The palladium-catalysed allylic substitution reaction is one of the most important reactions in transition-metal catalysis and has been well-studied past decades. Most proceed through an outer-sphere mechanism, affording linear products when monosubstituted allyl reagents are used. Here, we report efficient Palladium-catalysed protocol for β-substituted ketones with substrates, simply by using N-heterocyclic carbene as ligand, leading to branched up three contiguous stereocentres a (syn,...
Carbon nanothreads are a new type of one-dimensional sp3-carbon nanomaterial formed by slow compression and decompression benzene. We report characterization the chemical structure 13C-enriched advanced quantitative, selective, two-dimensional solid-state nuclear magnetic resonance (NMR) experiments complemented infrared (IR) spectroscopy. The width NMR spectral peaks suggests that nanothread reaction products much more organized than amorphous carbon. In addition, there is no evidence from...
Rhodium-catalyzed C–H bond functionalization led to a [4+3] annulation strategy access 1,2-oxazepine rings.
An efficient transition-metal-free method for the preparation of α,β-unsaturated N-aryl ketonitrones under mild conditions has been developed. This reaction shows good functional group tolerance both electron-rich and electron-deficient substituents on oximes diaryliodonium salts. Two examples gram-scale preparations have realized in yields. Further transformations these nitrones to different N-heterocycles demonstrated. DFT calculations suggest that N-arylation products are formed by...
An efficient copper-mediated three-component reaction of 2,3-allenoates or 2-alkynoates, amines, and nitriles affording fully substituted pyrazoles with a very nice diversity has been developed. A tandem conjugate addition, 1,2-addition, N–N bond formation mechanism proposed for this diverse synthesis based on mechanistic studies.
Three newly synthesized [Na+(221-Kryptofix)] salts containing AsCO–, PCO–, and PCS– anions were successfully electrosprayed into a vacuum, these three ECX– investigated by negative ion photoelectron spectroscopy (NIPES) along with high-resolution imaging spectroscopy. For each anion, well-resolved NIPE spectrum was obtained, in which every major peak is split doublet. The splittings are attributed to spin–orbit coupling (SOC) the ECX• radicals. Vibrational progressions spectra of assigned...
Relative to the rich library of small-molecule organics, few examples ordered extended (i.e., nonmolecular) hydrocarbon networks are known. In particular, sp3 bonded, diamond-like materials represent appealing targets because their desirable mechanical, thermal, and optical properties. While many covalent organic frameworks (COFs)—extended, covalently porous structures—have been realized through molecular architecture with exceptional control, design synthesis dense, solids has a...
Nanothreads are one-dimensional nanomaterials composed of a primarily sp3 hydrocarbon backbone, typically formed through the compression small molecules to high pressures. Although nanothreads have been synthesized from range precursors, controlling reaction pathways produce atomically precise materials remains difficult challenge. Here, we show how heteroatoms within precursors can serve as "thread-directing" groups by selecting for specific cycloaddition pathways. By using less-reactive...
This work presents a dynamic perspective for comprehending melt flow at the atomic scale and elucidates mechanism by which oxygen bond structures modify viscosity of melt.
This work investigates the high-pressure behavior of α-furil. At ∼1.6 GPa α-furil transforms into previously theorized trans -planar conformation before undergoing a Diels–Alder reaction to form chemically homogeneous “double-core” nanothreads.
The diffusion of glycerol molecules decreases with decreasing temperature as its viscosity increases in a manner simply described by the Stokes-Einstein(SE) relation. Approaching glass transition, this relation breaks down it does number other pure liquid formers. We have measured coefficient for binary mixtures and water find that Stokes-Einstein is restored increasing concentration. Our comparison theory suggests addition postpones formation frustration domains
Abstract A palladium‐catalyzed carbonylative procedure for the synthesis of unsymmetrical ureas has been developed. This one‐pot one‐step cascade is consisted by three individual processes: carbonylation, Curtius rearrangement, and nucleophilic addition. series were prepared from easily available aryl iodides amines in moderate to excellent yields. provides a convenient practical approach urea synthesis. magnified image
The first copper hydride (CuH)-catalyzed asymmetric 1,6-conjugate reduction of p-quinone methides is reported. This protocol provides a new method to access variety triarylmethanes and 1,1,2-triarylethanes in good yields with excellent enantioselectivities broad functional group tolerance.