A5027854991- Catalytic C–H Functionalization Methods
- Asymmetric Hydrogenation and Catalysis
- Catalytic Cross-Coupling Reactions
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Chemical Synthesis and Analysis
- Synthesis and Catalytic Reactions
- Catalytic Alkyne Reactions
- Carbon dioxide utilization in catalysis
- Cyclopropane Reaction Mechanisms
- Sulfur-Based Synthesis Techniques
- Organoboron and organosilicon chemistry
- Oxidative Organic Chemistry Reactions
- Fluorine in Organic Chemistry
- Radical Photochemical Reactions
- Catalysis and Hydrodesulfurization Studies
- Chemical Synthesis and Reactions
- Catalysis for Biomass Conversion
- Electrocatalysts for Energy Conversion
- Asymmetric Synthesis and Catalysis
- Click Chemistry and Applications
- Supercapacitor Materials and Fabrication
- Advanced Synthetic Organic Chemistry
- CO2 Reduction Techniques and Catalysts
- Ammonia Synthesis and Nitrogen Reduction
Qufu Normal University
2016-2025
Qingdao University of Science and Technology
2022
State Council of the People's Republic of China
2018-2019
University of Science and Technology of China
2010-2016
Collaborative Innovation Center of Chemistry for Energy Materials
2015-2016
CAS Key Laboratory of Urban Pollutant Conversion
2015-2016
Clean Energy (United States)
2014-2016
Anhui University
2016
Hefei University
2014-2016
University of Science and Technology Beijing
2014
An unprecedented type of reaction for Cu-catalyzed trifluoromethylation terminal alkenes is reported. This represents a rare instance catalytic through C(sp3)–H activation. It also provides mechanistically unique example allylic C–H activation/functionalization. Both experimental and theoretical analyses indicate that the may occur via Heck-like four-membered-ring transition state.
Highly effective and selective noble metal-free catalysts attract significant attention. Here, a single-atom iron catalyst is fabricated by saturated adsorption of trace onto zeolitic imidazolate framework-8 (ZIF-8) followed pyrolysis. Its performance toward catalytic transfer hydrogenation furfural comparable to state-of-the-art up four orders higher than other Fe catalysts. Isotopic labeling experiments demonstrate an intermolecular hydride mechanism. First principles simulations,...
The ligand-dependent selectivities in Ullmann-type reactions of amino alcohols with iodobenzene by β-diketone- and 1,10-phenanthroline-ligated CuI complexes were recently explained the single-electron transfer iodine atom mechanisms (Jones, G. O., Liu, P., Houk, K. N., Buchwald, S. L. J. Am. Chem. Soc. 2010, 132, 6205.). present study shows that an alternative, oxidative addition/reductive elimination mechanism may also explain selectivities. Calculations indicate a complex negatively...
Pd-catalyzed decarboxylative cross coupling of potassium polyfluorobenzoates with aryl bromides, chlorides, and triflates is achieved by using diglyme as the solvent. The reaction useful for synthesis polyfluorobiaryls from readily accessible nonvolatile polyfluorobenzoate salts. Unlike Cu-catalyzed decarboxylation where oxidative addition rate-limiting step, in version step.
Efficient depolymerization methods are critical to the sustainable production of fuels and chemicals from biomass. Ligand-controlled selective C(sp3)–O Ar–C(sp3) cleavages β-O-4 lignin model compounds were realized with vanadium catalysts under redox-neutral conditions or air atmosphere. To clarify mechanism origin selectivity, a joint theoretical experimental study was performed herein. First, aid density functional theory (DFT) calculations, an updated involving VV, VIV, VIII complexes...
Abstract Ni‐catalyzed cross‐coupling of unactivated secondary alkyl halides with alkylboranes provides an efficient way to construct alkyl–alkyl bonds. The mechanism this reaction the Ni/ L1 ( = trans ‐ N , ′‐dimethyl‐1,2‐cyclohexanediamine) system was examined for first time by using theoretical calculations. feasible found involve a Ni I –Ni III catalytic cycle three main steps: transmetalation [Ni )X] (X=Cl, Br) 9‐borabicyclo[3.3.1]nonane (9‐BBN)R 1 produce )(R )], oxidative addition R 2...
The Pd-catalyzed decarboxylative allylation of α-(diphenylmethylene)imino esters (1) or allyl diphenylglycinate imines (2) is an efficient method to construct new C(sp(3))-C(sp(3)) bonds. detailed mechanism this reaction was studied by theoretical calculations [ONIOM(B3LYP/LANL2DZ+p:PM6)] combined with experimental observations. overall catalytic cycle found consist three steps: oxidative addition, decarboxylation, and reductive allylation. addition 1 [(dba)Pd(PPh(3))(2)] (dba =...
Ni-catalyzed addition of electron-deficient arenes and heteroarenes to olefin substrates through C–H activation provides an important method for the synthesis diarylalkanes. This reaction usually generates Markovnikov adducts aryl olefins, whereas anti-Markovnikov are obtained alkyl-substituted alkenes. To understand mechanistic origin this interesting regioselectivity, we conducted density functional theory calculations using reactions benzoxazole with styrene 1-hexene as models. The...
In this study we demonstrate that indoles can be directly produced by thermo-catalytic conversion of bio-derived furans with ammonia over zeolite catalysts.
Traditional Wacker-type oxidations of unbiased alkenes produce ketones as major products. Recently, Grubbs' group reported a oxidation system in which aldehydes (rather than ketones) have been generated predominantly the presence nitrite co-catalyst. To elucidate mechanistic origin aldehyde selectivity, density functional theory (DFT) studies conducted this study. Two oxymetalation pathways, i.e., syn addition and anti were considered for various possible active species including monomeric...
A green and efficient visible-light promoted oxidative desulphurisation protocol has been proposed for the construction of unsymmetrical ureas under mild conditions with broad substrate scope good functional group tolerance.
Heteroatoms-doped carbon materials have recently emerged as effective catalysts for various chemical and electrochemical reactions. The free of metals especially noble reduces cost eliminates issues like sintering or leaching at elevated temperatures in solvents. In this work, selective hydrodeoxygenation (HDO) 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) is the first time achieved over simple nitrogen-doped (N-C) catalysts. At optimal reaction conditions, a 91% yield DMF...
A 1,1-hydroboration of alkynylgermanes with unique trans-Ge/B stereochemistry under transition-metal-free conditions is reported. Mechanistic studies suggest that a pathway involving α-boration followed by stepwise 1,2-Ge/H shift on the intermediate structurally lies between an alkyne-Ge+ π complex and typical vinyl cation. The resulting Ge/B bimetallic modules, along Ge*/Ge/B trimetallic variant, can be conveniently transformed into trisubstituted olefins through iterative divergent...
Recently the Chatani group reported Rh(I)-catalyzed borylation of nitriles, which provided an efficient protocol for transformation C–CN bond to C–B (J. Am. Chem. Soc.2012, 134, 115). Although unconventional β-carbon elimination mechanism was proposed in their study, other previously mechanisms, i.e., oxidative addition, deinsertion, and initial C–H activation, cannot be excluded. To clarify dominant this reaction, a density functional theory study on PhCN BnCN catalyzed by...
Abstract Cu‐catalyzed alkylboration of alkenes with bis(pinacolato)diboron ((Bpin) 2 ) and alkyl halides provides a ligand‐controlled regioselectivity‐switchable method for the construction complex boron‐containing compounds. Here, we employed DFT methods to elucidate mechanistic details this reaction origin different regioselectivity induced by Xantphos Cy‐Xantphos. The calculation results reveal that catalytic cycle mainly proceeds through migratory insertion on Cu‐Bpin complex, oxidative...
The control of regioselectivities has been recognized as the elementary issue for alkene hydroboration. Despite considerable progress, specificity substrates or adjustment ligands was necessary specific regioselectivities, which restrict universality and practicability. Herein, we report a ligand-free iron-catalyzed regiodivergent hydroboration aliphatic terminal alkenes that obtains both Markovnikov anti-Markovnikov products in high regioselectivities. Notably, solvents bases were shown to...
The carbon dioxide (CO2 ) capture and utilization has attracted a great attention in organic synthesis. Herein, an unpresented transient stabilization effect (TSE) of CO2 is disclosed well applied to the electrochemical hydrogenation azo compounds hydrazine derivatives. Mechanistic experiments computational studies imply that can radical anion intermediates protect from potential degradation reactions, finally released through decarboxylation. promotion was further demonstrated work...
Density functional theory (DFT) calculations have been performed to unravel the mechanism of Lewis-acid-induced Ni(cod)2-catalyzed selective coupling reactions one diketene and two alkynes. Complex mixtures (unsymmetrical phenylacetic acid P1, symmetrical P2 (3E)-4-ethyl-5-methylene-3-heptenoic P3) were obtained in absence Et2Al(OEt). P1 formation involves C(sp2)-O oxidative addition diketene, twice alkyne insertion, intramolecular C═C acidolysis, β-H elimination. For P2/P3 formation, common...
Gold-catalyzed cyclization of 2-alkynyl-N-propargylanilines provides a step-economic method for the construction three-dimensional indolines. In this article, M06 functional density theory was employed to gain deeper insights into reaction mechanism and associated intriguing experimental observations. The found first undergo Au(I)-induced form an indole intermediate, 1,3-propargyl migration, substitution with substrate 2-alkynyl-N-propargylaniline (R1) generate intermediate product P1,...
One-pot methylenation–cyclization employing two molecules of CO2 with enaminones and primary aromatic amines was discussed for the first time to access cyclized products. This 1,5,7-triazabicyclo[4.4.0]dec-5-ene ZnCl2-catalyzed procedure characterized by selective conversion into methylene groups in a multicomponent cyclization reaction. According computational study control experiments, reaction might proceed through generation bis(silyl)acetal condensation arylamine aza-Diels–Alder...