Web Access Research Portal

Researcher: Ariafard, A (Associate Professor Alireza Ariafard)

Fields of Research

Organometallic chemistry
Transition metal chemistry
Physical organic chemistry
Catalysis and mechanisms of reactions
Organic chemical synthesis
Bioinorganic chemistry
Inorganic chemistry
Theoretical quantum chemistry
Computational chemistry
Theoretical and computational chemistry

Research Objectives

Expanding knowledge in the chemical sciences
Expanding knowledge in the physical sciences
Fine chemicals
Industrial chemicals and related products
Human pharmaceutical products
Agricultural chemicals

Career Best Publications

Research Publications

σ-Alkenyl endo-palladacycle formation via regiospecific functionalisation of an unreactive NHC-tethered C(sp2)H bond; Chemical Communications
A computational mechanistic investigation into reduction of gold(III) complexes by amino acid glycine: a new variant for amine oxidation; Chemistry
A computational mechanistic investigation into the reduction of Pt(IV) prodrugs with two axial chlorides by biological reductants; Chemical Communications
A density functional theory (DFT) mechanistic study of gold(I)-catalyzed alkynylation of the indole and pyrrole substrates, using a hypervalent iodine reagent; ACS Catalysis
A Mechanistic Investigation of the Gold(III)-Catalyzed Hydrofurylation of C-C Multiple Bonds; Journal of the American Chemical Society
A modified cationic mechanism for PdCl2-catalyzed transformation of a homoallylic alcohol to an allyl ether; Organometallics
A Molecular Orbital Rationalization of Ligand Effects in N2 Activation; Chemistry: A European Journal
A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates; Chemical Communications
A rare alder-ene cycloisomerization of 1,6-allenynes; Chemistry - A European Journal
A theoretical study on the protodeauration step of the gold(I)-catalyzed organic reactions; Organometallics
A transition-metal-free fast track to flavones and 3-arylcoumarins; Chemical Communications
Accessing chelating extended linker bis(NHC) palladium(II) complexes: sterically triggered divergent reaction pathways; Organometallics
Activation of CS2 and CS by ML3 Complexes; Journal of the American Chemical Society
Acyl migration versus epoxidation in gold catalysis: facile, switchable, and atom-economic synthesis of acylindoles and quinoline derivatives; Angewandte Chemie
ArylFluoride Bond-Forming Reductive Elimination from Nickel(IV) Centers; Journal of the American Chemical Society
Assembly of cyclometalated platinum(II) complexes via 1,1'-bis(diphenylphosphino)ferrocene ligand: kinetics and mechanisms; Organometallics
Bidentate nitrogen-ligated I(V) reagents, Bi(N)-HVIs: preparation, stability, structure, and reactivity; Journal of Organic Chemistry
Bismuth(III)-catalysed hydroalkylation of styrene with acetylacetone: a DFT-Based mechanistic study; Molecular Physics
Borane catalyzed selective diazo cross-coupling towards pyrazoles; Advanced Synthesis and Catalysis
Borane-catalyzed stereoselective CH Insertion, cyclopropanation, and ring-opening reactions; Chem
Catalytic dehydrogenation of liquid organic hydrogen carrier model compounds by CpM+ (M = Fe, Co, Ni) in the gas phase; Organometallics
Catalytic role of amines in activation of PhICl2 from a computational point of view; Chemical Communications
Catalytic role of Lewis acids in ArIO-mediated oxidative fluorination reactions revealed by DFT calculations; European Journal of Organic Chemistry
Chiral Brønsted acid catalyzed enantioselective dehydrative Nazarov-type electrocyclization of aryl and 2‑thienyl vinyl alcohols; Journal American Chemical Society
Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation; Journal of the American Chemical Society
Computational analysis of mesomerism in para-substituted mer-NCN pincer platinum(II) complexes, including its relationships with Hammett σp substituent parameters; Chemistry - A European Journal
Computational investigation into the mechanistic features of bromide-catalyzed alcohol oxidation by PhIO in water; Journal of Organic Chemistry
Computational mechanistic study of palladium(II)-catalyzed carboxyalkynylation of an olefin using an iodine(III) oxidant reagent; Organometallics
Computational study of bridge splitting, aryl halide oxidative addition to PtII, and reductive elimination from PtIV: route to pincer-PtII reagents with chemical and biological applications; Chemistry - A European Journal
Computational study of C(sp3)-O bond formation at a PdIV centre; Dalton Transactions
Computational study of carbostannylation implicating bimetallic catalysis involving 'AuI-vinyl-PdII' species; ACS Catalysis
Computational study of intramolecular arene palladation at a palladium(IV) center; Organometallics
Computational study of intramolecular coordination enhanced oxidative addition to form PdIV-pincer complexes, and selectivity in aryloxide attack at PdIVCH2CRR′ motifs in palladium-mediated organic synthesis; Organometallics
Computational study of multiple pathways and ion-pairing in oxidative addition of iodomethane to a binuclear organoplatinum(II) complex containing imine and phosphine bridging ligands; Inorganic Chemistry Research
Computational study of selectivity in the [PtIICl4]2−-catalysed arylation of arenes by diaryliodonium reagents: arene activation at PtIV centres; Dalton Transactions
Connecting binuclear Pd(III) and mononuclear Pd(IV) chemistry by Pd-Pd bond cleavage; Journal of the American Chemical Society
Copper(I)-catalysed site-selective C(sp3)-H bond chlorination of ketones, (E)-enones and alkylbenzenes by dichloramine-T; Nature Communications
Copper-catalysed synthesis of alpha-alkylidene cyclic carbonates from propargylic alcohols and CO2; Green Chemistry
Decarboxylative-coupling of allyl acetate catalyzed by group 10 organometallics, [(phen)M(CH3)]+; The Journal of Organic Chemistry
Density functional studies of influences of Ni triad metals and solvents on oxidative addition of Mel to [M(Ch3)2(NH3)2] complexes and C–C reductive elimination from [M(CH3)3(NH3)2I] complexes; Journal of Organometallic Chemistry
Density functional theory studies on the oxidation of 5'-dGMP and 5'-dAMP by a platinum(IV) complex; Inorganic Chemistry
Density functional theory study on the mechanism of the reductive cleavage of CO2 by a bis--diketoiminatediiron dinitrogen complex; Inorganic Chemistry
DFT characterisation of a PdII → IIII adduct, and a PdII complex formed after oxidative alkenylation of PdII by [Ph(alkenyl)IIII]+, in Pd-mediated synthesis of benzofurans involving PdIV, annulation and chain-walking; Dalton Transactions
DFT Mechanistic Investigation into BF3-Catalyzed Alcohol Oxidation by a Hypervalent Iodine(III) Compound; ACS Catalysis
DFT mechanistic investigation into phenol dearomatization mediated by an iodine(III) reagent; Organic & Biomolecular Chemistry
DFT studies of isomerization in palladium(IV) chemistry and alkyl halide transfer from palladium(IV) to palladium(II); Journal of Organometallic Chemistry
DFT studies of two-electron oxidation, photochemistry, and radical transfer between metal centres in the formation of platinum(iv) and palladium(iv) selenolates from diphenyldiselenide and metal(ii) reactants; Dalton Transactions
DFT Studies on the Carboxylation of the C−H Bond of Heteroarenes by Copper(I) Complexes; Organometallics
DFT Study on the Mechanism of the Activation and Cleavage of CO2 by (NHC)CuEPh3 (E = Si, Ge, Sn); Organometallics
DFT-based comparison between mechanistic aspects of amine and alcohol oxidation mediated by IBX; Journal of Organic Chemistry
Different selectivities in the insertions into C(sp2)-H bonds: Benzofulvenes by Dual Gold catalysis competition experiment; Chemistry
Disclosure of some obscure mechanistic aspects of the copper-catalyzed click reactions involving N2 elimination promoted by the use of electron-deficient azides from a DFT perspective; Organometallics
Discovery of Periodinane Oxy-Assisted (POA) oxidation mechanism in the IBX-Controlled oxidative dearomatization of pyrroles mediated by acetic acid; The Journal of Organic Chemistry
Dual gold‐catalyzed cycloaromatization of unconjugated (E)‐enediynes; Angewandte Chemie
Experimental and computational evidence for KOt-Bu-promoted synthesis of oxopyrazino[1,2-a] indoles; RSC Advances
Experimental and computational studies of high-valent nickel and palladium complexes; Organometallics
Experimental and theoretical investigation into the gold-catalyzed reactivity of cyclopropenylmethyl acetates; Organic Letters
Exploring cyclization strategies to access stemona alkaloids: subtle effects influencing reactivity in intramolecular Michael additions; Organic Letters
Factors dictating carbene formation at (PNP)Ir; Organometallics
Formation and reactions of the 1, 8-naphthyridine (napy) ligated geminally dimetallated phenyl complexes [(napy)Cu2(Ph)]+, [(napy)Ag2(Ph)]+ and [(napy)CuAg(Ph)]+; European Journal of Mass Spectrometry
Formation of ethane from mono-methyl palladium(II) complexes; Journal of the American Chemical Society
Gas-phase and computational study of identical nickel- and palladium-mediated organic transformations where mechanisms proceeding via MII or MIV oxidation states are determined by ancillary ligands; Journal of the American Chemical Society
Gas-phase ion-molecule reactions of copper hydride anions [CuH2]- and [Cu2H3]-; Inorganic Chemistry
Gold catalyzed cyclopropanation/[5+3] cycloaddition of 1,4,9- and 1,4,10-allenenynes to bicyclo[3.3.1]nonane derivatives; Advanced Synthesis and Catalysis
Gold-catalyzed annulation of 1,8-dialkynylnaphthalenes: synthesis and photoelectric properties of indenophenalene-based derivatives; Chemistry - A European Journal
Gold-catalyzed domino cyclization-alkynylation reactions with EBX reagents: new insights into the reaction mechanism; Dalton Transactions
Gold-catalyzed regiospecific annulation of unsymmetrically substituted 1,5-diynes for the precise synthesis of bispentalenes; Chemistry: A European Journal
Gold-catalyzed [5,5]-rearrangement; ACS Catalysis
How a bismuth(III) catalyst achieves greatest activation of organic Lewis bases in a catalytic reaction: insights from DFT calculations; ChemCatChem
How the combination of PhIO and I2 provides a species responsible for conducting organic reactions through radical mechanisms; Organic & Biomolecular Chemistry
Hydroalkylation of alkenes with 1,3-diketones via gold(III) or silver(I) catalysis: divergent mechanistic pathways revealed by a DFT-based investigation; ACS Catalysis
In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R-R reductive elimination from (PR3)2PdR2; Journal of Organometallic Chemistry
Insight into the Mechanism of R-R Reductive Elimination from the Six-Coordinate d6 Complexes L2Pt(R)4 (R = vinyl, Me); Organometallics
Ligand effects in bimetallic high oxidation state palladium systems; Inorganic Chemistry
Mechanism of Pd-catalyzed Ar-Ar bond formation involving ligand-directed C-H arylation and diaryliodonium oxidants: computational studies of orthopalladation at binuclear Pd(II) centers, oxidation to form binuclear palladium(III) species, and ArAr reductive coupling; Organometallics
Mechanistic elucidation of gold(I)-catalyzed oxidation of a propargylic alcohol by a N-oxide in the presence of an imine using DFT calculations; Organometallics
Mechanistic elucidation of the arylation of non-spectator N-heterocyclic carbenes at copper using a combined experimental and computational approach; Organometallics
Mechanistic insights into the oxidative coupling of N-heterocyclic carbenes within the coordination sphere of copper complexes; Chemistry: A European Journal
Mechanistic investigation into phenol oxidation by IBX elucidated by DFT calculations; Organic and Biomolecular Chemistry
Mechanistic Studies of Ligand Fluxionality in [Mo(5-Cp)(1-Cp)(L)2]n; The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Metal-free CC couplings untangled
Nazarov cyclisations initiated by DDQ-oxidised pentadienyl ether: a mechanistic investigation from the DFT perspective; Organic & Biomolecular Chemistry
Nickel(II/IV) manifold enables room-temperature C(sp3)H functionalization; Journal of the American Chemical Society
Nickel(IV)-Catalyzed CH Trifluoromethylation of (Hetero)arenes; Journal of the American Chemical Society
NO2 bond cleavage by MoL3 complexes; Dalton Transactions
Oxidation of electron-deficient phenols mediated by hypervalent iodine(V) reagents: fundamental mechanistic features revealed by a density functional theory-based investigation; Journal of Organic Chemistry
Oxidatively induced C-H activation at high valent nickel; Journal of the American Chemical Society
Phosphine-scavenging cationic gold(I) complexes: alternative applications of gold cocatalysis in fundamental palladium-catalyzed cross-couplings; Organometallics
Phosphine-scavenging role of gold(I) complexes from Pd(PtBu3)2 in the bimetallic catalysis of carbostannylation of alkynes; Organometallics
Photochemical activation of a hydroxyquinone-derived phenyliodonium ylide by visible light: synthetic and mechanistic investigations; Journal of Organic Chemistry
Proton supplier role of binuclear gold complexes in promoting hydrofunctionalisation of nonactivated alkenes; Catalysis Science & Technology
Prying open a reactive site for allylic arylation by phosphine-ligated geminally diaurated aryl complexes; Organometallics
Rationale for the reactivity differences between main group and d0 transition metal complexes toward olefin polymerisation; Dalton Transactions
Reactivity of CO2 towards Mo[N(R)Ph)3]; Dalton Transactions
Reduction of a platinum (IV) prodrug model by sulfur containing biological reductants: computational mechanistic elucidation; Chemical Communications
Revisiting the mechanism of acetylenic amine N-Oxide rearrangement catalysed by Gold(I) complexes from a DFT perspective; Journal of Organometallic Chemistry
Rhodium-catalysed tetradehydro-Diels-Alder reactions of enediynes: Via a rhodium-stabilized cyclic allene; Chemical Science
Role of Bronsted acids in promoting Pd(OAc)2-catalyzed chlorination of phenol carbamates using N-chlorosuccinimide; ACS Catalysis
Scission of Carbon Monoxide Using TaR3, R = (N(tBu)Ph) or OSi(tBu)3: a DFT Investigation; Chemistry: A European Journal
Site-selective Csp3Csp/Csp3Csp2 cross-coupling reactions using frustrated Lewis pairs; Journal of the American Chemical Society
Subtle Balance of Ligand Steric Effects in Stille Transmetalation; Journal of the American Chemical Society
Sulfur dioxide activation: a theoretical investigation into dual S=O bond cleavage by three-coordinate molybdenum(III) complexes; Inorganic Chemistry
Synthesis of amidines by palladium-mediated CO2 extrusion followed by insertion of carbodiimides: translating mechanistic studies to develop a one-pot method; Organometallics
Synthesis of double-end-capped polyethylene by a cationic tris(pyrazolyl)borate zirconium benzyl complex; Organometallics
Synthesis, structure and gas-phase reactivity of the mixed silver hydride borohydride nanocluster [Ag33-H)(μ3-BH4)LPh3]BF4 (LPh = bis(diphenylphosphino)methane); Nanoscale
Synthetic and computational studies of the palladium(IV) system Pd(alkyl)-(aryl)(alkynyl)(bidentate)(triflate) exhibiting selectivity in C-C reductive elimination; Dalton Transactions
The different roles of a cationic gold(i) complex in catalysing hydroarylation of alkynes and alkenes with a heterocycle; Chemical Communications
The role of hypervalent iodine(iii) reagents in promoting alkoxylation of unactivated C(sp3)-H bonds catalyzed by palladium(ii) complexes; Chemical Science
Theoretical investigation into the mechanism of 3'-dGMP oxidation by [PtIVCl4(dach)]; Inorganic Chemistry
Theoretical investigation into the mechanism of Au(I)-catalyzed reaction of alcohols with 1,5 enynes; Journal of the American Chemical Society
Theoretical investigation into the mechanism of cyanomethylation of aldehydes catalyzed by a nickel pincer complex in the absence of base additives; ACS Catalysis
Theoretical investigation into the mechanism of ethylene polymerization by a cationic dinuclear aluminum complex: a longstanding unresolved issue; Organometallics
Theoretical investigation into the mechanism of reductive elimination from bimetallic palladium complexes; Inorganic Chemistry
Theoretical investigation into the palladium-catalyzed silaboration of pyridines; Organometallics
Theoretical rationalisation for the mechanism of N-heterocyclic carbene-halide reductive elimination at CuIII, AgIII and AuIII; Chemical Communications
Theoretical study of the mechanism of CO and acetylene migratory insertions into Pt-Cp* bonds; Organometallics
Theoretical study on the ring-opening reactions of cyclopropenes mediated by a AuI complex; The Journal of Organic Chemistry
Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes; Organic & Biomolecular Chemistry
Total synthesis of (±)-dihydroisosubamol; Advanced Synthesis and Catalysis
Triarylborane catalysed N-alkylation of amines with aryl esters; Catalysis Science & Technology
Triarylborane-catalyzed alkenylation reactions of aryl esters with diazo compounds; Angewandte Chemie
Tris(pentafluorophenyl)borane-catalyzed carbenium ion generation and autocatalytic pyrazole synthesis - a computational and experimental study; Angewandte Chemie - International Edition
Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph]3 catalyst to activate and cleave CO2; Dalton Transactions
Two-stage catalysis in the Pd-catalyzed formation of 2,2,2-trifluoroethyl-substituted acrylamides: oxidative alkylation of PdII by an IIII reagent and roles for acetate, triflate, and triflic acid; Organometallics
Understanding the highly regioselective cyanothiolation of 1-alkynes catalyzed by palladium phosphine complexes; Organometallics
Understanding the influence of donor-acceptor diazo compounds on the catalyst efficiency of B(C6F5)3 towards carbene formation; Chemistry - A European Journal
Understanding the mechanism of CuI-catalyzed N-H carboxylation of heterocyclic rings with CO2 from a theoretical point of view; Journal of Organometallic Chemistry

Research Projects

A Midas Touch for Electrophiles in New Reaction Development; Australian Research Council (ARC)

Research Candidate Supervision