List of works - Xinhao Zhang

A DFT-based analysis of the grossly varying reactivity pattern in room-temperature activation and dehydrogenation of CH4 by main-group atomic M+ (M=Ga, Ge, As, and Se)

scientific article published on 01 November 2009

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

scientific article published on 22 November 2017

A bioinspired and biocompatible ortho-sulfiliminyl phenol synthesis.

scientific article

A combined IM-MS/DFT study on [Pd(MPAA)]-catalyzed enantioselective C-H activation: relay of chirality through a rigid framework

scientific article published on 17 June 2015

A diversity-oriented synthesis of bioactive benzanilides via a regioselective C(sp2)-H hydroxylation strategy.

scientific article

A redox non-innocent ligand controls the life time of a reactive quartet excited state - an MCSCF study of [Ni(H)(OH)](+)

scientific article published on 01 September 2009

Accurate calculation, prediction, and assignment of 3He NMR chemical shifts of helium-3-encapsulated fullerenes and fullerene derivatives.

scientific article

An Unusual Exchange between Alkylidyne Alkyl and Bis(alkylidene) Tungsten Complexes Promoted by Phosphine Coordination: Kinetic, Thermodynamic, and Theoretical Studies

scientific article published on 01 August 2004

Assembling a Hybrid Pd Catalyst from a Chiral Anionic CoIII Complex and Ligand for Asymmetric C(sp3 )-H Functionalization

scientific article published on 21 December 2018

Bonding in cationic MCH2+ (M=K-La, Hf-Rn): a theoretical study on periodic trends.

scientific article published in May 2010

Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions

scientific article published on 27 January 2015

Conjugate addition vs Heck reaction: a theoretical study on competitive coupling catalyzed by isoelectronic metal (Pd(II) and Rh(I))

scientific article published on 21 August 2012

Conversion of methane to methanol: nickel, palladium, and platinum (d9) cations as catalysts for the oxidation of methane by ozone at room temperature

scientific article published on 08 September 2010

Copper(I)-Catalyzed Intramolecular Asymmetric Double C-Arylation for the Formation of Chiral Spirocyclic Bis-oxindoles

scientific article published on 03 June 2019

Copper-Catalyzed Radical 1,4-Difunctionalization of 1,3-Enynes with Alkyl Diacyl Peroxides and N-Fluorobenzenesulfonimide

scientific article published on 18 December 2018

Density Functional Theory Study of the Reaction between d0 Tungsten Alkylidyne Complexes and H2O: Addition versus Hydrolysis.

scientific article published on 5 June 2017

Designing new Togni reagents by computation

scientific article published on 01 May 2019

Diastereoselective Total Synthesis of (±)-Basiliolide B and (±)-epi-8-Basiliolide B.

scientific article

Directing Effects on the Copper-Catalyzed Site-Selective Arylation of Indoles

scientific article published on 10 October 2018

Enantioselective Synthesis of Chiral Oxygen-Containing Heterocycles Using Copper-Catalyzed Aryl C-O Coupling Reactions via Asymmetric Desymmetrization

scientific article published on 5 January 2017

Enantioselective formation of cyano-bearing all-carbon quaternary stereocenters: desymmetrization by copper-catalyzed N-arylation

scientific article published on 15 July 2014

Exploring an expedient IMDA reaction approach to construct the guanacastepene core

scientific article published in August 2005

Facile difluoromethylation of aliphatic alcohols with an S-(difluoro-methyl)sulfonium salt: reaction, scope and mechanistic study

scientific article published on 05 June 2019

Facile dissociation of [(LNi(II))2E2] dichalcogenides: evidence for [LNi(II)E2] superselenides and supertellurides in solution.

scientific article published in January 2009

Fluorine-substitution induced switching of dissociation patterns of C6H4+ produced by photoelimination of MgF2 from the complexes of mg+ (multifluorobenzene).

scientific article published in March 2005

Formal syntheses of (±)-platensimycin and (±)-platencin via a dual-mode Lewis acid induced cascade cyclization approach.

scientific article

Gas-phase reactions of cationic vanadium-phosphorus oxide clusters with C2H(x) (x=4, 6): a DFT-based analysis of reactivity patterns.

scientific article published on 15 January 2013

Generation of Halomethyl Radicals by Halogen Atom Abstraction and Their Addition Reactions with Alkenes

scientific article published on 11 October 2019

Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

scientific article published on 17 March 2015

Ir-Catalyzed Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes: A Combined Experimental and Computational Study.

scientific article

Iron(III)-Catalyzed Ortho-Preferred Radical Nucleophilic Alkylation of Electron-Deficient Arenes

scientific article published on 30 November 2017

Iron-Catalyzed Carboamination of Olefins: Synthesis of Amines and Disubstituted β-Amino Acids.

scientific article

Iron-catalyzed carboazidation of alkenes and alkynes

scientific article published in Nature Communications

Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization

scientific article published on 01 November 2009

Ligand-controlled reactivity, selectivity, and mechanism of cationic ruthenium-catalyzed hydrosilylations of alkynes, ketones, and nitriles: a theoretical study

scientific article published on 02 September 2014

Ligand-controlled remarkable regio- and stereodivergence in intermolecular hydrosilylation of internal alkynes: experimental and theoretical studies.

scientific article

Mechanism, reactivity, and selectivity in palladium-catalyzed redox-relay Heck arylations of alkenyl alcohols

scientific article published on 22 January 2014

Mechanistic Study on Cu(II)-Catalyzed Oxidative Cross-Coupling Reaction between Arenes and Boronic Acids under Aerobic Conditions

scientific article published on 13 April 2018

Mechanistic Study on Pd/Mono-N-protected Amino Acid Catalyzed Vinyl-Vinyl Coupling Reactions: Reactivity and E/Z Selectivity

scientific article published on 04 October 2016

Mechanistic understanding of catalysis by combining mass spectrometry and computation

scientific article published on 27 September 2019

Metal-Free [2+2+2] Cycloaddition of Ynamides and Nitriles: Mild and Regioselective Synthesis of Fully Substituted Pyridines.

scientific article

N(2) activation by a hafnium complex: a DFT study on CO-assisted dinitrogen cleavage and functionalization.

scientific article published in November 2010

New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry.

scientific article published on 7 June 2016

Palladium-catalyzed meta-selective C-H bond activation with a nitrile-containing template: computational study on mechanism and origins of selectivity

scientific article

Pd-catalyzed asymmetric intramolecular aryl C-O bond formation with SDP(O) ligand: enantioselective synthesis of (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanols

scientific article published on 6 February 2015

Pyridyne radical cations produced by photodissociation of Mg˙+(multifluoro-pyridine) complexes: A combined experimental and theoretical study

scientific article published in 2007

Radical Reactivity, Catalysis, and Reaction Mechanism of Arylcopper(II) Compounds: The Missing Link in Organocopper Chemistry

scientific article published on 31 October 2019

Reaction of Ta(NMe2)5 with O2: formation of aminoxy and unusual (aminomethyl)amide oxo complexes and theoretical studies of the mechanistic pathways.

scientific article published on 30 October 2007

Reactions of d0 group 4 amides with dioxygen. Preparation of unusual oxo aminoxy complexes and theoretical studies of their formation

scientific article published on 01 April 2005

Reactivities of d0 transition metal complexes toward oxygen: Synthetic and mechanistic studies

Revealing the Iron-Catalyzed β-Methyl Scission of tert-Butoxyl Radicals via the Mechanistic Studies of Carboazidation of Alkenes

scientific article published on 09 March 2020

Rh(II)/Brønsted Acid Catalyzed General and Highly Diastereo- and Enantioselective Propargylation of in Situ Generated Oxonium Ylides and C-Alkynyl N-Boc N,O-Acetals: Synthesis of Polyfunctional Propargylamines

scientific article published on 13 February 2019

Rhodium-Catalyzed C═N Bond Formation through a Rebound Hydrolysis Mechanism and Application in β-Lactam Synthesis

scientific article published on 29 May 2019

Rhodium-Catalyzed Regioselective N2 -Alkylation of Benzotriazoles with Diazo Compounds/Enynones via a Nonclassical Pathway

scientific article published on 24 August 2018

Role of N-acyl amino acid ligands in Pd(II)-catalyzed remote C-H activation of tethered arenes

scientific article published on 10 January 2014

Silicon-containing formal 4π-electron four-membered ring systems: antiaromatic, aromatic, or nonaromatic?

scientific article published on 24 April 2012

Structure and chemistry of the heteronuclear oxo-cluster [VPO4]•+: a model system for the gas-phase oxidation of small hydrocarbons.

scientific article published on 22 February 2013

Synthesis of indolo[2,1-a]isoquinolines via a triazene-directed C-H annulation cascade.

scientific article

Synthesis of ortho-Phenolic Sulfilimines via an Intermolecular Sulfur Atom Transfer Cascade Reaction

scientific article published on 27 April 2020

Theoretical studies on the mechanism and stereoselectivity of Rh(Phebox)-catalyzed asymmetric reductive aldol reaction

scientific article published on 08 July 2011

Thermal activation of N-H bonds by transition-metal oxide cations: does a hierarchy exist in the first row?

scientific article published on 2 March 2011

Thermal activation of methane and ethene by bare MO·+ (M=Ge, Sn, and Pb): a combined theoretical/experimental study

scientific article published on 04 August 2011

Total synthesis of incarvilleatone and incarviditone: insight into their biosynthetic pathways and structure determination

scientific article published on 04 September 2012

Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents

γ-Amino Butyric Acid (GABA) Synthesis Enabled by Copper-Catalyzed Carboamination of Alkenes

scientific article published on 01 September 2017

List of works by Xinhao Zhang

A DFT-based analysis of the grossly varying reactivity pattern in room-temperature activation and dehydrogenation of CH4 by main-group atomic M+ (M=Ga, Ge, As, and Se)

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

A bioinspired and biocompatible ortho-sulfiliminyl phenol synthesis.

A combined IM-MS/DFT study on [Pd(MPAA)]-catalyzed enantioselective C-H activation: relay of chirality through a rigid framework

A diversity-oriented synthesis of bioactive benzanilides via a regioselective C(sp2)-H hydroxylation strategy.

A redox non-innocent ligand controls the life time of a reactive quartet excited state - an MCSCF study of [Ni(H)(OH)](+)

Accurate calculation, prediction, and assignment of 3He NMR chemical shifts of helium-3-encapsulated fullerenes and fullerene derivatives.

An Unusual Exchange between Alkylidyne Alkyl and Bis(alkylidene) Tungsten Complexes Promoted by Phosphine Coordination: Kinetic, Thermodynamic, and Theoretical Studies

Assembling a Hybrid Pd Catalyst from a Chiral Anionic CoIII Complex and Ligand for Asymmetric C(sp3 )-H Functionalization

Bonding in cationic MCH2+ (M=K-La, Hf-Rn): a theoretical study on periodic trends.

Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions

Conjugate addition vs Heck reaction: a theoretical study on competitive coupling catalyzed by isoelectronic metal (Pd(II) and Rh(I))

Conversion of methane to methanol: nickel, palladium, and platinum (d9) cations as catalysts for the oxidation of methane by ozone at room temperature

Copper(I)-Catalyzed Intramolecular Asymmetric Double C-Arylation for the Formation of Chiral Spirocyclic Bis-oxindoles

Copper-Catalyzed Radical 1,4-Difunctionalization of 1,3-Enynes with Alkyl Diacyl Peroxides and N-Fluorobenzenesulfonimide

Density Functional Theory Study of the Reaction between d0 Tungsten Alkylidyne Complexes and H2O: Addition versus Hydrolysis.

Designing new Togni reagents by computation

Diastereoselective Total Synthesis of (±)-Basiliolide B and (±)-epi-8-Basiliolide B.

Directing Effects on the Copper-Catalyzed Site-Selective Arylation of Indoles

Enantioselective Synthesis of Chiral Oxygen-Containing Heterocycles Using Copper-Catalyzed Aryl C-O Coupling Reactions via Asymmetric Desymmetrization

Enantioselective formation of cyano-bearing all-carbon quaternary stereocenters: desymmetrization by copper-catalyzed N-arylation

Exploring an expedient IMDA reaction approach to construct the guanacastepene core

Facile difluoromethylation of aliphatic alcohols with an S-(difluoro-methyl)sulfonium salt: reaction, scope and mechanistic study

Facile dissociation of [(LNi(II))2E2] dichalcogenides: evidence for [LNi(II)E2] superselenides and supertellurides in solution.

Fluorine-substitution induced switching of dissociation patterns of C6H4*+ produced by photoelimination of MgF2 from the complexes of mg*+ (multifluorobenzene).

Formal syntheses of (±)-platensimycin and (±)-platencin via a dual-mode Lewis acid induced cascade cyclization approach.

Gas-phase reactions of cationic vanadium-phosphorus oxide clusters with C2H(x) (x=4, 6): a DFT-based analysis of reactivity patterns.

Generation of Halomethyl Radicals by Halogen Atom Abstraction and Their Addition Reactions with Alkenes

Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

Ir-Catalyzed Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes: A Combined Experimental and Computational Study.

Iron(III)-Catalyzed Ortho-Preferred Radical Nucleophilic Alkylation of Electron-Deficient Arenes

Iron-Catalyzed Carboamination of Olefins: Synthesis of Amines and Disubstituted β-Amino Acids.

Iron-catalyzed carboazidation of alkenes and alkynes

Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization

Ligand-controlled reactivity, selectivity, and mechanism of cationic ruthenium-catalyzed hydrosilylations of alkynes, ketones, and nitriles: a theoretical study

Ligand-controlled remarkable regio- and stereodivergence in intermolecular hydrosilylation of internal alkynes: experimental and theoretical studies.

Mechanism, reactivity, and selectivity in palladium-catalyzed redox-relay Heck arylations of alkenyl alcohols

Mechanistic Study on Cu(II)-Catalyzed Oxidative Cross-Coupling Reaction between Arenes and Boronic Acids under Aerobic Conditions

Mechanistic Study on Pd/Mono-N-protected Amino Acid Catalyzed Vinyl-Vinyl Coupling Reactions: Reactivity and E/Z Selectivity

Mechanistic understanding of catalysis by combining mass spectrometry and computation

Metal-Free [2+2+2] Cycloaddition of Ynamides and Nitriles: Mild and Regioselective Synthesis of Fully Substituted Pyridines.

N(2) activation by a hafnium complex: a DFT study on CO-assisted dinitrogen cleavage and functionalization.

New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry.

Palladium-catalyzed meta-selective C-H bond activation with a nitrile-containing template: computational study on mechanism and origins of selectivity

Pd-catalyzed asymmetric intramolecular aryl C-O bond formation with SDP(O) ligand: enantioselective synthesis of (2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanols

Pyridyne radical cations produced by photodissociation of Mg˙+(multifluoro-pyridine) complexes: A combined experimental and theoretical study

Radical Reactivity, Catalysis, and Reaction Mechanism of Arylcopper(II) Compounds: The Missing Link in Organocopper Chemistry

Reaction of Ta(NMe2)5 with O2: formation of aminoxy and unusual (aminomethyl)amide oxo complexes and theoretical studies of the mechanistic pathways.

Reactions of d0 group 4 amides with dioxygen. Preparation of unusual oxo aminoxy complexes and theoretical studies of their formation

Reactivities of d0 transition metal complexes toward oxygen: Synthetic and mechanistic studies

Revealing the Iron-Catalyzed β-Methyl Scission of tert-Butoxyl Radicals via the Mechanistic Studies of Carboazidation of Alkenes

Rh(II)/Brønsted Acid Catalyzed General and Highly Diastereo- and Enantioselective Propargylation of in Situ Generated Oxonium Ylides and C-Alkynyl N-Boc N,O-Acetals: Synthesis of Polyfunctional Propargylamines

Rhodium-Catalyzed C═N Bond Formation through a Rebound Hydrolysis Mechanism and Application in β-Lactam Synthesis

Rhodium-Catalyzed Regioselective N2 -Alkylation of Benzotriazoles with Diazo Compounds/Enynones via a Nonclassical Pathway

Role of N-acyl amino acid ligands in Pd(II)-catalyzed remote C-H activation of tethered arenes

Silicon-containing formal 4π-electron four-membered ring systems: antiaromatic, aromatic, or nonaromatic?

Structure and chemistry of the heteronuclear oxo-cluster [VPO4]•+: a model system for the gas-phase oxidation of small hydrocarbons.

Synthesis of indolo[2,1-a]isoquinolines via a triazene-directed C-H annulation cascade.

Synthesis of ortho-Phenolic Sulfilimines via an Intermolecular Sulfur Atom Transfer Cascade Reaction

Theoretical studies on the mechanism and stereoselectivity of Rh(Phebox)-catalyzed asymmetric reductive aldol reaction

Thermal activation of N-H bonds by transition-metal oxide cations: does a hierarchy exist in the first row?

Thermal activation of methane and ethene by bare MO·+ (M=Ge, Sn, and Pb): a combined theoretical/experimental study

Total synthesis of incarvilleatone and incarviditone: insight into their biosynthetic pathways and structure determination

Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents

γ-Amino Butyric Acid (GABA) Synthesis Enabled by Copper-Catalyzed Carboamination of Alkenes

Fluorine-substitution induced switching of dissociation patterns of C6H4+ produced by photoelimination of MgF2 from the complexes of mg+ (multifluorobenzene).