List of works - Lionel Perrin

A DFT Study of SiH4Activation by Cp2LnH

scientific article published on 01 August 2002

A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion

scientific article published on 05 March 2010

A joint experimental/theoretical investigation of the statistical olefin/conjugated diene copolymerization catalyzed by a hemi-lanthanidocene [(Cp*)(BH4)LnR].

scientific article published on October 2010

An electrochemical and DFT study on selected beta-diketiminato metal complexes.

scientific article published on 27 March 2006

Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations.

scientific article

Bis(allyl)calcium

scientific article (publication date: 20 July 2009)

Bond Activations of PhSiH3by Cp2SmH: A Mechanistic Investigation by the DFT Method

article published in 2009

CF4defluorination by Cp2Ln–H: a DFT study

article

Can a pentamethylcyclopentadienyl ligand act as a proton-relay in f-element chemistry? Insights from a joint experimental/theoretical study

scientific article published on 01 February 2015

Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4and CH3–SiH3

article published in 2007

Computational insights into carbon-carbon homocoupling reactions mediated by organolanthanide(III) complexes.

scientific article published in March 2014

Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants

article

Control of peptide nanotube diameter by chemical modifications of an aromatic residue involved in a single close contact

scientific article

Correction: Weak backbone CH⋯OC and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids

scientific article published on 06 April 2016

Cytochrome P450-mediated oxidation of glucuronide derivatives: example of estradiol-17beta-glucuronide oxidation to 2-hydroxy-estradiol-17beta-glucuronide by CYP 2C8.

scientific article published on 17 December 2004

Deciphering Selectivity in Organic Reactions: A Multifaceted Problem.

scientific article published on 6 May 2016

Elucidation of the self-assembly pathway of lanreotide octapeptide into beta-sheet nanotubes: role of two stable intermediates

scientific article

Exploring the Conformation of Mixed Cis–Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study

scientific article published on 04 June 2018

Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes

scientific article

Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies

scientific article published in January 2005

Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies

scientific article published in June 2005

Insertion of pyridine into the calcium allyl bond: regioselective 1,4-dihydropyridine formation and C-H bond activation.

scientific article published on October 2010

Intramolecular hydrogen bonding as a determinant of the inhibitory potency of N-unsubstituted imidazole derivatives towards mammalian hemoproteins.

scientific article published on 27 November 2008

Mechanistic insights into β-oxygen atom transfer in olefinepoxidation mediated by W(vi) complexes and H2O2

scientific article published on 07 December 2011

Metabolism of N-methyl-amide by cytochrome P450s

scientific article published on 19 May 2011

Metabolism of phenylahistin enantiomers by cytochromes P450: a possible explanation for their different cytotoxicity.

scientific article published on 7 August 2008

Modelling Me5C5for reactivity studies in (η5-C5Me5)2Ln–R: full DFT and QM/MM approaches

Mono-, Di-, and Trianionic β-Diketiminato Ligands: A Computational Study and the Synthesis and Structure of [(YbL)3(THF)], L = [{N(SiMe3)C(Ph)}2CH]

scientific article published in 2003

New perspectives in organolanthanide chemistry from redox to bond metathesis: insights from theory

scientific article published on 09 March 2016

On the initiation mechanism of syndiospecific styrene polymerization catalyzed by single-component ansa-lanthanidocenes.

scientific article published in January 2009

Preparation and Reactivity of Acyclic Chiral Allylzinc Species by a Zinc-Brook Rearrangement.

scientific article published on 9 April 2016

Preparation of monopodal and bipodal aluminum surface species by selective protonolysis of highly reactive [AlH3(NMe2Et)] on silica.

scientific article

Probing the stereo‐electronic properties of cationic rhodium complexes bearing chiral diphosphine ligands by 103Rh NMR ⬇️

scientific article published on November 1, 2010

Qualitative Estimation of the Single-Electron Transfer Step Energetics Mediated by Samarium(II) Complexes: A “SOMO–LUMO Gap” Approach

scientific article published on 12 March 2014

Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol

scientific article published on 3 March 2015

Reversible 1,4-Insertion of Pyridine Into a Highly Polar Metal-Carbon Bond: Effect of the Second Metal

scientific article published on 19 April 2012

Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations

scientific article published in January 2003

Straightforward Synthesis of 5-Bromopenta-2,4-diynenitrile and Its Reactivity Towards Terminal Alkynes: A Direct Access to Diene and Benzofulvene Scaffolds

scientific article published on 11 March 2015

Structural Role of Counterions Adsorbed on Self-Assembled Peptide Nanotubes

scientific article published on 22 December 2011

Synthesis and biological evaluation of tetrahydro[1,4]diazepino[1,2-a]indol-1-ones as cyclin-dependent kinase inhibitors.

scientific article

The effect of ketoconazole on the pharmacokinetics and pharmacodynamics of ixabepilone: a first in class epothilone B analogue in late-phase clinical development.

scientific article published in May 2008

The role of H2O in the electron transfer-activation of substrates using SmI2: insights from DFT

scientific article published on 01 March 2016

Theoretical and experimental studies on the carbon-nanotube surface oxidation by nitric acid: interplay between functionalization and vacancy enlargement

scientific article published on 16 September 2011

Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes

scientific article published in August 2014

Two [1,2,4-(Me3C)3C5H2]2CeH Molecules are Involved in Hydrogenation of Pyridine to Piperidine as Shown by Experiments and Computations

article published in 2014

Weak backbone CH⋯OC and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids

scientific article published on 01 March 2016

Zirconocene-Mediated Selective C-C Bond Cleavage of Strained Carbocycles: Scope and Mechanism

scientific article published on 14 March 2018

List of works by Lionel Perrin

A DFT Study of SiH4Activation by Cp2LnH

A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion

A joint experimental/theoretical investigation of the statistical olefin/conjugated diene copolymerization catalyzed by a hemi-lanthanidocene [(Cp*)(BH4)LnR].

An electrochemical and DFT study on selected beta-diketiminato metal complexes.

Are the carbon monoxide complexes of Cp(2)M (M = Ca, Eu, or Yb) carbon or oxygen bonded? An answer from DFT calculations.

Bis(allyl)calcium

Bond Activations of PhSiH3by Cp2SmH: A Mechanistic Investigation by the DFT Method

CF4defluorination by Cp2Ln–H: a DFT study

Can a pentamethylcyclopentadienyl ligand act as a proton-relay in f-element chemistry? Insights from a joint experimental/theoretical study

Chemoselectivity in σ bond activation by lanthanocene complexes from a DFT perspective: reactions of Cp2LnR (R = CH3, H, SiH3) with SiH4and CH3–SiH3

Computational insights into carbon-carbon homocoupling reactions mediated by organolanthanide(III) complexes.

Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants

Control of peptide nanotube diameter by chemical modifications of an aromatic residue involved in a single close contact

Correction: Weak backbone CH⋯OC and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids

Cytochrome P450-mediated oxidation of glucuronide derivatives: example of estradiol-17beta-glucuronide oxidation to 2-hydroxy-estradiol-17beta-glucuronide by CYP 2C8.

Deciphering Selectivity in Organic Reactions: A Multifaceted Problem.

Elucidation of the self-assembly pathway of lanreotide octapeptide into beta-sheet nanotubes: role of two stable intermediates

Exploring the Conformation of Mixed Cis–Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study

Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(mu-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes

Hydrogen for fluorine exchange in C6F6 and C6F5H by monomeric [1,3,4-(Me3C)3C5H2]2CeH: experimental and computational studies

Hydrogen for fluorine exchange in CH4-xFx by monomeric [1,2,4-(Me3C)3C5H2]2CeH: experimental and computational studies

Insertion of pyridine into the calcium allyl bond: regioselective 1,4-dihydropyridine formation and C-H bond activation.

Intramolecular hydrogen bonding as a determinant of the inhibitory potency of N-unsubstituted imidazole derivatives towards mammalian hemoproteins.

Mechanistic insights into β-oxygen atom transfer in olefinepoxidation mediated by W(vi) complexes and H2O2

Metabolism of N-methyl-amide by cytochrome P450s

Metabolism of phenylahistin enantiomers by cytochromes P450: a possible explanation for their different cytotoxicity.

Modelling Me5C5for reactivity studies in (η5-C5Me5)2Ln–R: full DFT and QM/MM approaches

Mono-, Di-, and Trianionic β-Diketiminato Ligands: A Computational Study and the Synthesis and Structure of [(YbL)3(THF)], L = [{N(SiMe3)C(Ph)}2CH]

New perspectives in organolanthanide chemistry from redox to bond metathesis: insights from theory

On the initiation mechanism of syndiospecific styrene polymerization catalyzed by single-component ansa-lanthanidocenes.

Preparation and Reactivity of Acyclic Chiral Allylzinc Species by a Zinc-Brook Rearrangement.

Preparation of monopodal and bipodal aluminum surface species by selective protonolysis of highly reactive [AlH3(NMe2Et)] on silica.

Probing the stereo‐electronic properties of cationic rhodium complexes bearing chiral diphosphine ligands by 103Rh NMR ⬇️

Qualitative Estimation of the Single-Electron Transfer Step Energetics Mediated by Samarium(II) Complexes: A “SOMO–LUMO Gap” Approach

Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol

Reversible 1,4-Insertion of Pyridine Into a Highly Polar Metal-Carbon Bond: Effect of the Second Metal

Some structural and electronic properties of MX3 (M = Ln, Sc, Y, Ti+, Zr+, Hf+; X = H, Me, Hal, NH2) from DFT calculations

Straightforward Synthesis of 5-Bromopenta-2,4-diynenitrile and Its Reactivity Towards Terminal Alkynes: A Direct Access to Diene and Benzofulvene Scaffolds

Structural Role of Counterions Adsorbed on Self-Assembled Peptide Nanotubes

Synthesis and biological evaluation of tetrahydro[1,4]diazepino[1,2-a]indol-1-ones as cyclin-dependent kinase inhibitors.

The effect of ketoconazole on the pharmacokinetics and pharmacodynamics of ixabepilone: a first in class epothilone B analogue in late-phase clinical development.

The role of H2O in the electron transfer-activation of substrates using SmI2: insights from DFT

Theoretical and experimental studies on the carbon-nanotube surface oxidation by nitric acid: interplay between functionalization and vacancy enlargement

Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes

Two [1,2,4-(Me3C)3C5H2]2CeH Molecules are Involved in Hydrogenation of Pyridine to Piperidine as Shown by Experiments and Computations

Weak backbone CH⋯OC and side chain tBu⋯tBu London interactions help promote helix folding of achiral NtBu peptoids

Zirconocene-Mediated Selective C-C Bond Cleavage of Strained Carbocycles: Scope and Mechanism

γ Agostic C–H or β agostic Si–C bonds in La{CH(SiMe3)2}3? A DFT study of the role of the ligand