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List of works by Alireza Ariafard

A Computational Mechanistic Investigation of Reduction of Gold(III) Complexes by the Amino Acid Glycine: A New Variant for Amine Oxidation

scientific article published on 14 April 2018

A Mechanistic Investigation of the Gold(III)-Catalyzed Hydrofurylation of C-C Multiple Bonds.

scientific article published on 17 October 2016

A computational mechanistic investigation into the reduction of Pt(iv) prodrugs with two axial chlorides by biological reductants

scientific article published on 12 January 2017

A molecular orbital rationalization of ligand effects in N2 activation

scientific article published on 01 January 2008

A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates.

scientific article

Aryl-Fluoride Bond-Forming Reductive Elimination from Nickel(IV) Centers

scientific article published on 13 August 2019

Computational Study of Intramolecular Arene Palladation at a Palladium(IV) Center

scholarly article by Allan J. Canty et al published 4 March 2015 in Organometallics

Computational study of C(sp3)-O bond formation at a PdIV centre

scientific article published on 6 March 2017

Computational study of selectivity in the [PtIICl4]2--catalysed arylation of arenes by diaryliodonium reagents: arene activation at PtIV centres

scientific article published on 01 November 2017

Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd–Pd Bond Cleavage

scientific article published on 17 July 2012

DFT Studies on the Mechanism of Allylative Dearomatization Catalyzed by Palladium

scientific article published on 01 October 2006

DFT mechanistic investigation into phenol dearomatization mediated by an iodine(iii) reagent

scientific article published on 01 April 2019

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

scientific article published on 24 September 2020

DFT-Based Comparison between Mechanistic Aspects of Amine and Alcohol Oxidation Mediated by IBX

scientific article published on 26 December 2019

Decarboxylative-Coupling of Allyl Acetate Catalyzed by Group 10 Organometallics, [(phen)M(CH3)]+

article

Density functional theory studies on the oxidation of 5'-dGMP and 5'-dAMP by a platinum(IV) complex.

scientific article published on 18 July 2012

Density functional theory study on the mechanism of the reductive cleavage of CO2 by a bis-beta-diketoiminatediiron dinitrogen complex

scientific article published on 01 September 2010

Dual Gold-Catalyzed Cycloaromatization of Unconjugated (E)-Enediynes

scientific article published on 17 January 2019

Effect of the Leaving Ligand X on Transmetalation of Organostannanes (vinylSnR3) with LnPd(Ar)(X) in Stille Cross-Coupling Reactions. A Density Functional Theory Study

Experimental and Theoretical Investigation into the Gold-Catalyzed Reactivity of Cyclopropenylmethyl Acetates ⬇️

scientific article published on November 5, 2010

Formation of ethane from mono-methyl palladium(II) complexes.

scientific article published on 2 June 2014

Gas-Phase Ion-Molecule Reactions of Copper Hydride Anions [CuH2]- and [Cu2H3].

scientific article published on 10 February 2017

Gas-Phase and Computational Study of Identical Nickel- and Palladium-Mediated Organic Transformations Where Mechanisms Proceeding via M(II) or M(IV) Oxidation States Are Determined by Ancillary Ligands

scientific article published on 15 October 2015

How the combination of PhIO and I2 provides a species responsible for conducting organic reactions through radical mechanisms

scientific article published on 02 October 2020

Isomerism of Cp-Containing Transition Metal Allyl Complexes

Ligand effects in bimetallic high oxidation state palladium systems

scientific article published on 02 November 2010

Mechanism of Endo−Exo Interconversion in η3-Allyl Cp Complexes: A Longstanding Unresolved Issue

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 Ar?

article

Mechanistic Elucidation of the Arylation of Non-Spectator N-Heterocyclic Carbenes at Copper Using a Combined Experimental and Computational Approach ⬇️

article

Mechanistic insights into the oxidative coupling of N-heterocyclic carbenes within the coordination sphere of copper complexes

scientific article published on 21 August 2014

Mechanistic investigation into phenol oxidation by IBX elucidated by DFT calculations

scientific article published on 29 January 2020

Mechanistic studies of ligand fluxionality in [M(eta(5)-Cp)(eta(1)-Cp)(L)2]n

scientific article published on 01 March 2009

NO2 bond cleavage by MoL3 complexes

scientific article published in January 2014

Nazarov cyclisations initiated by DDQ-oxidised pentadienyl ether: a mechanistic investigation from the DFT perspective

scientific article published on 01 November 2018

Nickel(II/IV) Manifold Enables Room-Temperature C(sp3)-H Functionalization

scientific article published on 26 November 2019

Nickel(IV)-Catalyzed C-H Trifluoromethylation of (Hetero)arenes

scientific article published on 05 August 2019

Oxidatively Induced C-H Activation at High Valent Nickel

scientific article published on 20 April 2017

Photochemical Activation of a Hydroxyquinone-Derived Phenyliodonium Ylide by Visible Light: Synthetic and Mechanistic Investigations

scientific article published on 30 December 2020

Rationale for the reactivity differences between main group and d0 transition metal complexes toward olefin polymerisation

scientific article published on 01 May 2019

Reactivity of CO2 towards Mo[N(R)Ph]3

scientific article published on 03 September 2009

Reduction of a platinum(iv) prodrug model by sulfur containing biological reductants: computational mechanistic elucidation

scientific article published on 01 September 2018

Scission of carbon monoxide using TaR3, R=(N(tBu)Ph) or OSi(tBu)3: a DFT investigation.

scientific article published in July 2010

Stability of Heavier Group 14 Analogues of Vinylidene Complexes: A Theoretical Study

Structure and Bonding of d8Allyl Complexes M(η3-allyl)L3(M = Co, Rh, Ir; L = Phosphine or Carbonyl)

Subtle balance of ligand steric effects in Stille transmetalation.

scientific article published in October 2009

Sulfur dioxide activation: a theoretical investigation into dual S═O bond cleavage by three-coordinate molybdenum(III) complexes.

scientific article published on 5 January 2015

Synthesis of Double-End-Capped Polyethylene by a Cationic Tris(pyrazolyl)borate Zirconium Benzyl Complex

Synthesis, structure and gas-phase reactivity of the mixed silver hydride borohydride nanocluster [Ag3(μ3-H)(μ3-BH4)L(Ph)3]BF4 (L(Ph) = bis(diphenylphosphino)methane)

scientific article published on 01 November 2015

The different roles of a cationic gold(i) complex in catalysing hydroarylation of alkynes and alkenes with a heterocycle

scientific article published on 5 July 2016

Theoretical Studies of Cycloaddition Reactions of Cationic Aluminum β-Diketiminate Alkyl Complexes with Alkenes and Alkynes

scholarly article by Alireza Ariafard et al published October 2005 in Organometallics

Theoretical investigation into the mechanism of 3'-dGMP oxidation by [Pt(IV)Cl4(dach)]

scientific article published on 27 December 2012

Theoretical investigation into the mechanism of Au(I)-catalyzed reaction of alcohols with 1,5 enynes

scientific article published on 02 October 2012

Theoretical investigation into the mechanism of reductive elimination from bimetallic palladium complexes

scientific article published on 14 June 2011

Theoretical rationalisation for the mechanism of N-heterocyclic carbene-halide reductive elimination at CuIII, AgIII and AuIII ⬇️

scientific article published on 18 March 2016

Theoretical studies on the protonation behavior of tropone and its metal complexes

Theoretical study on the ring-opening reactions of cyclopropenes mediated by a AuI complex.

scientific article published on 13 September 2013

Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes ⬇️

scientific article published on March 15, 2011

Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph]3 catalyst to activate and cleave CO2.

scientific article published on 14 April 2011

Understanding the Highly Regioselective Cyanothiolation of 1-Alkynes Catalyzed by Palladium Phosphine Complexes

Understanding the Relative Easiness of Oxidative Addition of Aryl and Alkyl Halides to Palladium(0)

article

β-Heteroatom versus β-Hydrogen Elimination: A Theoretical Study

σ-Alkenyl endo-palladacycle formation via regiospecific functionalisation of an unreactive NHC-tethered C(sp(2))-H bond ⬇️

scientific article published in March 2015

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