A5077539387- Asymmetric Hydrogenation and Catalysis
- Catalytic C–H Functionalization Methods
- Crystallization and Solubility Studies
- Carbon dioxide utilization in catalysis
- X-ray Diffraction in Crystallography
- Catalytic Cross-Coupling Reactions
- Chemical Synthesis and Analysis
- Catalysis for Biomass Conversion
- Organoboron and organosilicon chemistry
- Nanomaterials for catalytic reactions
- Clinical practice guidelines implementation
- Lignin and Wood Chemistry
- Chemical Reaction Mechanisms
- Synthesis and Biological Evaluation
- Sulfur-Based Synthesis Techniques
- Surface Chemistry and Catalysis
- Chemical Synthesis and Reactions
- Multicomponent Synthesis of Heterocycles
- Chronic Disease Management Strategies
- Organometallic Complex Synthesis and Catalysis
- Radical Photochemical Reactions
- Catalytic Alkyne Reactions
- Oxidative Organic Chemistry Reactions
- Health Systems, Economic Evaluations, Quality of Life
- Liquid Crystal Research Advancements
Beijing University of Chemical Technology
2020-2025
Lanzhou University
2024-2025
Gansu University of Traditional Chinese Medicine
2024
University of Geneva
2024
Chinese Academy of Medical Sciences & Peking Union Medical College
2024
China Medical University
2018
Xi'an University of Architecture and Technology
2013
Heteroatom-participated lignin depolymerization for heterocyclic aromatic compounds production is of great importance to expanding the product portfolio and meeting value-added biorefinery demand, but it also particularly challenging. In this work, synthesis pyrimidines from β-O-4 model compounds, most abundant segment in lignin, mediated by NaOH through a one-pot multi-component cascade reaction reported. Mechanism study suggests that transformation starts NaOH-induced deprotonation Cα-H...
Direct production of heterocyclic aromatic compounds from lignin β-O-4 models remains a huge challenge due to the incompatible catalysis for aryl ether bonds cleavage and ring formation. Herein, first example quinoline synthesis model by one-pot cascade reaction is reported in yields up 89 %. The pathway involves selective C-O bonds, dehydrogenation, aldol condensation, C-N bond formation along with construction. control experiments suggest that both imine chalcone were identified as key...
Recent years have witnessed marked progress in the efficient synthesis of various enantioenriched 1,2,3,4-tetrahydroquinoxalines. However, enantio- and diastereoselective access to trans-2,3-disubstituted 1,2,3,4-tetrahydroquinoxalines remains much less explored. Herein we report that a frustrated Lewis pair-based catalyst generated via situ hydroboration 2-vinylnaphthalene with HB(C6 F5 )2 allows for one-pot tandem cyclization/hydrosilylation 1,2-diaminobenzenes 1,2-diketones commercially...
Clinical practice guidelines (hereinafter referred to as "guidelines") refer evidence-based recommendations for delivering optimal medical services patients, considering the benefits and disadvantages of various interventions.[1] In recent years, there has been a significant surge in production globally: number indexed PubMed increased nearly 50-fold between 1990 2023.[2] The led by Chinese contributors also almost 40-fold during past two decades.[3–6] Considering this escalating global...
The counter-cation effect has been proved by experiments to be very crucial in the Pd-catalyzed C-H activation of carboxylic acid but its mechanism is still unclear. In this study, reaction mono-selective β-C(sp3)-H heteroarylation free acids was investigated density functional theory (DFT) method and role unveiled. Different from general understanding that dimeric or trimeric palladium species are most stable forms, calculated results indicate tend dissociate into monomers under assistance...
Interprofessional collaboration (IPC) primarily aims to enhance collaborative skills and improve the awareness of teamwork competencies health care students. The Readiness for Learning Scale (RIPLS) was used assess such skills. aim this study adapt a Chinese version RIPLS among students test psychometric properties modified instrument. questionnaire translated following two-step process, comprising forward backward translations pilot test. tested on group from various professions. Cronbach's...
In this paper, the mechanism of asymmetric amination a racemic alcohol with Ellman's sulfinamide and origin diastereoselectivity catalyzed by Ru-PNP pincer complex were studied using density functional theory (DFT). The involves dehydrogenation alcohol, C-N coupling, hydrogen transfer from catalyst to in situ formed imine. calculated results indicate that both imine hydrogenation are stepwise. hydride Ru is shown be chirality-determining step whole catalytic cycle. It was found mainly stems...
Directed C–H arylations have proven to be some of the most advantageous strategies for synthesis biaryls. However, their sensitivity toward steric hindrance is a key limitation. Couplings 2,6-disubstituted aryl halides with arenes so far been elusive. This weakness overcome by ruthenium 3,4,7,8-tetramethyl-1,10-phenanthroline catalyst. It allows selective ortho-C–H arylation widely available (hetero)aromatic acids bulky in up 95% isolated yield. 46 examples tri-substituted (hetero)biaryls,...
Theoretical study on hydroformylation catalyzed by cobalt catalyst.
Abstract In recent years, the development on sustainable and environmentally friendly materials has paid more attention. The polyglycolic acid (PGA), a biodegradable polymer, emerged as prime candidate due to its remarkable mechanical strength, rigidity, gas barrier properties, which been widely used in various practical applications. To gain insights into PGA's behavior properties under acidic neutral basic situations, comprehensive theoretical experimental study were performed investigate...
The mechanism and regioselectivity of the heterocyclic C-H arylation benzofuran benzothiophene catalyzed by Pd(OAc)2 complexes were investigated using density functional theory (DFT) method. Pd(0)L2(PhI) complex (L = HOAc) is proposed to be catalytic species. Compared traditional Heck-type mechanism, concerted metalation-deprotonation (CMD) electrophilic aromatic substitution (SEAr) for arylation, a new hydride relay exchange was benzoheterocyclic Pd complexes, which consists two redox...
A novel, Pd-catalyzed oxidative Heck reaction of non-activated alkenes synergistically directed by bifunctional groups has been developed firstly using O2 as a green oxidant, yielding the products with excellent yields in regio- and stereoselective manner. This synergistic activation mechanism was demonstrated experimental analysis detailed computational studies, wherein hydroxyl group directs migratory insertion trifluoromethyl facilitates subsequent β-H elimination reductive elimination....
Imines and the intermediate methylamine by aldimine condensation of primary amines with aldehydes have a potential application in field pharmacy, life science, catalysis, material etc.In this reaction, hydrogen transfer dehydration step normally prefers pathway via water bridge aqueous solution or directly organic solvent.It is different mechanism for amine owning neighbouring nitrogenous heterocycle.Herein we investigated containing heterocycle aldehyde dichloromethane under acidic...
Abstract Aldimine/ketoamine condensations are basic reactions in chemical synthesis. Herein a density functional theory (DFT) study was performed to characterize the mechanism of ketoamine condensation acetophenone with tert ‐butanesulfinamide catalyzed by NaOH. The calculated results showed that main N‐tert ‐butanesulfinimines products own E configuration, which due both thermodynamic and kinetic effects. Meanwhile, key roles substrate cage synergistic catalytic mode formed metal cation...
A density functional theory method was employed to investigate the mechanism of C–O bond activation butanoic acid substrates bearing 8-aminoquinoline (AQ) group catalyzed by Pd(OAc)2. The whole reaction consists five fundamental steps: chelation substrate A1, C–H step, C–N coupling protodepalladation and release final product. calculated results indicated that step is rate-determining with a free energy barrier 24.3 kcal/mol. This theoretical study pointed out barriers in presence absence AQ...
The synthesis of amides is great significance in academia and industrial fields. Herein, density functional theory (DFT) studies were employed to investigate the mechanism formation via aryl epoxides amines catalyzed by ruthenium pincer complexes. entire reaction mainly comprises three processes: isomerization aldehydes, aldimine condensation, amide formation. Calculated results showed that bipyridine-based Ru-PNN A1 (PNN = 2-(di-tert-butylphosphinomethyl)bipyridine) complexes could be...
Abstract Direct production of heterocyclic aromatic compounds from lignin β‐O‐4 models remains a huge challenge due to the incompatible catalysis for aryl ether bonds cleavage and ring formation. Herein, first example quinoline synthesis model by one‐pot cascade reaction is reported in yields up 89 %. The pathway involves selective C−O bonds, dehydrogenation, aldol condensation, C−N bond formation along with construction. control experiments suggest that both imine chalcone were identified...
A volcano diagram of BF 3 catalytic species and their activities was proposed for the DRA aldehyde amine with formic acid.
Herein the reaction mechanism and origin of stereoselectivity asymmetric hydrogenation oximes to hydroxylamines catalyzed by cyclometalated iridium (III) complexes with chiral substituted single cyclopentadienyl ligands (Ir catalysts A1 B1) under acidic condition were unveiled using DFT calculations. The catalytic cycle for this consists dihydrogen activation step hydride transfer step. calculated results indicate that is chirality-determining involvement methanesulfonate anion (MsO−) in...
<sec> <title>UNSTRUCTURED</title> Introduction: The burden of multimorbidity is increasing globally, which complicates the use guidelines in clinical practice and healthcare: practitioners may need to increasingly refer multiple with potentially conflicting recommendations. We aim develop a guideline-based decision support framework for management multimorbid patients help clinicians efficiently evaluate, select adapt recommendations focusing on different comorbidities aspects...
Herein, the reaction mechanism for GaCl