Web Access Research Portal

Researcher: Ariafard, A (Associate Professor Alireza Ariafard)

Fields of Research

Organometallic Chemistry
Transition Metal Chemistry
Catalysis and Mechanisms of Reactions
Organic Chemical Synthesis
Bioinorganic Chemistry
Quantum Chemistry
Physical Organic Chemistry
Theoretical and Computational Chemistry

Research Objectives

Expanding Knowledge in the Chemical Sciences

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 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 Molecular Orbital Rationalization of Ligand Effects in N2 Activation; Chemistry: A European Journal
A theoretical study on the protodeauration step of the gold(I)-catalyzed organic reactions; Organometallics
Activation of CS2 and CS by ML3 Complexes; Journal of the American Chemical Society
Assembly of cyclometalated platinum(II) complexes via 1,1'-bis(diphenylphosphino)ferrocene ligand: kinetics and mechanisms; Organometallics
Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation; Journal of the American Chemical Society
Computational mechanistic study of palladium(II)-catalyzed carboxyalkynylation of an olefin using an iodine(III) oxidant reagent; Organometallics
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
Connecting binuclear Pd(III) and mononuclear Pd(IV) chemistry by Pd-Pd bond cleavage; Journal of the American Chemical Society
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 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
Experimental and computational evidence for KOt-Bu-promoted synthesis of oxopyrazino[1,2-a] indoles; RSC Advances
Experimental and theoretical investigation into the gold-catalyzed reactivity of cyclopropenylmethyl acetates; Organic Letters
Factors dictating carbene formation at (PNP)Ir; Organometallics
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
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 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 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
NO2 bond cleavage by MoL3 complexes; Dalton Transactions
Oxidatively induced C−H activation at high valent nickel; Journal of the American Chemical Society
Prying open a reactive site for allylic arylation by phosphine-ligated geminally diaurated aryl complexes; Organometallics
Reactivity of CO2 towards Mo[N(R)Ph)3]; Dalton Transactions
Scission of Carbon Monoxide Using TaR3, R = (N(tBu)Ph) or OSi(tBu)3: a DFT Investigation; Chemistry: A European Journal
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 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
Theoretical investigation into the mechanism of 3'-dGMP oxidation by [PtIVCl4(dach)]; Inorganic Chemistry: including bioinorganic 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
Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph]3 catalyst to activate and cleave CO2; Dalton Transactions
Understanding the highly regioselective cyanothiolation of 1-alkynes catalyzed by palladium phosphine complexes; Organometallics
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

Research Candidate Supervision