0000000000379909

AUTHOR

Paul Fleurat-lessard

showing 116 related works from this author

C-H Bond Arylation of Pyrazoles at the β-Position: General Conditions and Computational Elucidation for a High Regioselectivity

2021

International audience; Direct arylation of most five-membered ring heterocycles are generally easily accessible and strongly favored at the α-position using classical palladium-catalysis. Conversely, regioselective functionalization of such heterocycles at the concurrent β-position remains currently very challenging. Herein, we report general conditions for regioselective direct arylation at the β-position of pyrazoles, while C-H α-position is free. By using aryl bromides as the aryl source and a judicious choice of solvent, the arylation reaction of variously N-substituted pyrazoles simply proceeds via β-C-H bond functionalization. The β-regioselectivity is promoted by a ligand-free palla…

chemistry.chemical_element010402 general chemistryRing (chemistry)01 natural sciencesCatalysischemistry.chemical_compoundbeta-C−H arylationsolvent effectcatalysis010405 organic chemistry[CHIM.ORGA]Chemical Sciences/Organic chemistryArylOrganic ChemistryRegioselectivityGeneral Chemistry[CHIM.CATA]Chemical Sciences/CatalysispalladiumCombinatorial chemistry0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrychemistryIntramolecular forceSolvent effectsProtic solventPalladiumheterocycle
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Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

2019

International audience; Adsorption and desorption steps are key for active catalysts and rely on a subtle balance between enthalpic and entropic terms. While the enthalpic term is becoming ever more accurate through density functional development, the entropic term remains underrated and its precise determination a great challenge. In this work, we have performed extensive first principles thermodynamic integration (TI) simulations for the 1 adsorption of small (e.g., CO) to larger (e.g., phenol) molecules at metallic surfaces and compared their adsorption free energies to the values obtained by vertical, static statistical mechanics approximations to thermal corrections invoking three diff…

Work (thermodynamics)TechnologyMaterials scienceThermodynamicsThermodynamic integration02 engineering and technology010402 general chemistry01 natural sciencesPhysical ChemistryAdsorptionEngineeringDesorptionThermalMoleculePhysical and Theoretical ChemistryPhysics::Chemical PhysicsStatistical mechanics[CHIM.CATA]Chemical Sciences/Catalysis021001 nanoscience & nanotechnology0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic Materials[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryGeneral Energy13. Climate actionChemisorptionChemical Sciences0210 nano-technology
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Cover Feature: Palladium‐Catalyzed Electrophilic C–H‐Bond Fluorination: Mechanistic Overview and Supporting Evidence (Eur. J. Org. Chem. 2‐3/2019)

2018

C h bondchemistryFeature (computer vision)Organic ChemistryElectrophilechemistry.chemical_elementCover (algebra)Physical and Theoretical ChemistryMedicinal chemistryPalladiumCatalysisEuropean Journal of Organic Chemistry
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Plane-Wave Density Functional Theory

2016

PhysicsMolecular dynamicsClassical mechanicsComputational chemistryPlane waveGraphics processing unitDensity functional theoryElectronic structure
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Synthesis and characterization of novel quinolyl porphyrins as receptors. Study of their association with halophenols and 4nitrophenol as a reference

2020

International audience; In this work, new receptors built on the porphyrin scaffold were synthesized for halophenols recognition. A quinolyl group was introduced on the porphyrin's periphery as binding site, to form two series of molecules based on two distinct porphyrin frames and which were obtained in free base and zinc forms. The binding between these porphyrin based receptors and halophenols (2,3,4,6tetrachlorophenol, 2,4,6-trichlorophenol or 2,4,6-tribromophenol) was studied. As established by 1 H NMR spectroscopy, the binding constants are in the range of two-digit numbers, which value is correlated with the porphyrin structure (substitutive pattern, form of the free base or Zn II co…

Inorganic Chemistrychemistry.chemical_compoundchemistry010405 organic chemistrychemistry.chemical_element4-Nitrophenol[CHIM.COOR]Chemical Sciences/Coordination chemistryZinc010402 general chemistryReceptor01 natural sciencesCombinatorial chemistry0104 chemical sciences
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Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces

2020

<div>Understanding the structure of the water/metal interfaces plays an important role in many are as ranging from surface chemistry to environmental processes. Due to their intrinsic complexity, the water/metal interfaces cannot yet be adequately described by quantum mechanical approaches and accurate force-fields are therefore needed. We develop and parametrize GAL19, a novel force-field to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water-metal interaction is described as a sum of pair-wise terms. The interaction energy has three contributions: (i) physisorption …

MetalAdsorptionPhysisorptionChemical physicsForce field (physics)Chemisorptionvisual_artvisual_art.visual_art_mediumengineeringNoble metalInteraction energyengineering.materialRoot-mean-square deviation
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The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair

2021

International audience; In this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied to the formation of the DNA guanine (G) –cytosine (C) pair, we successfully predict the best orientation between the base pairs held together by hydrogen bonds and leading to the formation of the typical Watson Crick structure of the GC pair. Beyond the global minimum, some local stationary points of the targeted pair are also clearly identified.

Models MolecularELF<sub>x</sub>Base pairGuaninePharmaceutical ScienceOrganic chemistryMolecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid010402 general chemistry01 natural sciencesArticleAnalytical ChemistryELFxchemistry.chemical_compoundQD241-441Nucleophilebase pair0103 physical sciencesDrug Discovery[CHIM]Chemical SciencesguaninePhysical and Theoretical Chemistrycytosinehydrogen bond010304 chemical physicsHydrogen bondHydrogen BondingDNA0104 chemical sciencesELF xelectrophilicCrystallographyELFchemistryChemistry (miscellaneous)ElectrophileMolecular MedicineNucleic Acid ConformationDNACytosinenucleophilicMolecules
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ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY

2021

International audience; The origin of enantioselectivity in the reaction of chiral Ru amino amide complexes in the asymmetric transfer hydrogenation of acetophenone was investigated using DFT calculations. For the most stable active catalysts, the full free energy profiles for the reaction were calculated according to the concerted hydrogen transfer mechanism. We succeeded in reproducing the experimentally observed enantioselectivity for the studied Ru amino amide complexes. Our results indicate that the high enantioselectivity can be explained by a stabilizing CH-π interaction existing between the phenyl group of acetophenone and the aromatic substituent of the catalyst, which plays a sign…

Amidoamide Ruthenium CatalystEnantioselective ReductionSubstituentchemistry.chemical_elementConformers010402 general chemistryTransfer hydrogenation01 natural sciencesBiochemistryDFTCatalysisInorganic Chemistrychemistry.chemical_compoundComputational chemistryMaterials ChemistryPhenyl groupPhysical and Theoretical ChemistryEnantiomeric excess010405 organic chemistryOrganic ChemistryEnantioselective synthesis3. Good health0104 chemical sciencesRuthenium[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrychemistryMechanismAcetophenone
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Antioxidant Properties of Ergosterol and Its Role in Yeast Resistance to Oxidation

2021

International audience; Although the functions and structural roles of sterols have been the subject of numerous studies, the reasons for the diversity of sterols in the different eukaryotic kingdoms remain unclear. It is thought that the specificity of sterols is linked to unidentified supplementary functions that could enable organisms to be better adapted to their environment. Ergosterol is accumulated by late branching fungi that encounter oxidative perturbations in their interfacial habitats. Here, we investigated the antioxidant properties of ergosterol using in vivo, in vitro, and in silico approaches. The results showed that ergosterol is involved in yeast resistance to tert-butyl h…

0301 basic medicineAntioxidantantioxidantPhysiologyoxidationIn silicomedicine.medical_treatmentClinical BiochemistryOxidative phosphorylationRM1-950yeast010402 general chemistryplasma membrane01 natural sciencesBiochemistryArticlelipids03 medical and health scienceschemistry.chemical_compoundsterolIn vivo[SDV.IDA]Life Sciences [q-bio]/Food engineeringmedicinepolycyclic compounds[SDV.BBM]Life Sciences [q-bio]/Biochemistry Molecular BiologyMolecular BiologyOXIDAÇÃOErgosterolChemistryCell BiologySterolIn vitroYeast0104 chemical sciences030104 developmental biologyBiochemistrylipids (amino acids peptides and proteins)Therapeutics. Pharmacology
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Gold(I) Complexes Nuclearity in Constrained Ferrocenyl Diphosphines: Dramatic Effect in Gold‐Catalyzed Enyne Cycloisomerization

2020

International audience; Di-tert-butylated-bis(phosphino)ferrocene ligands bearing phosphino substituents R (R=phenyl, cyclohexyl, isopropyl, mesityl, or furyl) allow tuning the selective formation of Au(I) halide complexes. Thus, dinuclear linear twocoordinate, but also rare mononuclear trigonal three-coordinate and tetrahedral four-coordinate complexes were formed upon tuning of the conditions. Both Au(I) chloride and rarer Au(I) iodide complexes were synthesized, and their X-ray diffraction analysis are reported. The significance of the control of structure and nuclearity in Au(I) complexes is further illustrated herein by its strong effect on the efficiency and selectivity of gold-cataly…

Enyne010405 organic chemistryChemistryOrganic ChemistryCationic polymerizationRegioselectivityGeneral Chemistry[CHIM.CATA]Chemical Sciences/Catalysis010402 general chemistry01 natural sciencesBiochemistryMedicinal chemistryCycloaddition0104 chemical scienceschemistry.chemical_compoundCycloisomerizationFerroceneIntramolecular forceDiphosphines
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Planar-Chiral 1,1 '-Diboryl Metallocenes: Diastereoselective Synthesis from Boryl Cyclopentadienides and Spin Density Analysis of a Diborylcobaltocene

2017

International audience; The reaction of nonsubstituted alkali metal cyclopentadienides with haloboranes leads to similar to 90:10 mixtures of isomeric diene products that can be deprotonated to give simple boryl cyclopentadienides. We extended this transformation to the sterically hindered lithium tert-butylcyclopentadienide 1 using FBMe(s)2 (Mes = 2,4,6-trimethylphenyl) and ClBCy2 as electrophiles. The boryl group is selectively introduced in the remote position to minimize steric congestion. The new boryl dienes are obtained as mixtures of isomers, and subsequent deprotonation with MeLi or LiHMDS affords the lithium 1,3-disubstituted cyclopentadienides Sa,b in yields over 95%. Direct asse…

Steric effectselectronDienechemistry.chemical_elementanion recognition[CHIM.INOR]Chemical Sciences/Inorganic chemistry010402 general chemistryPhotochemistryligand01 natural sciencesMedicinal chemistryInorganic Chemistrychemistry.chemical_compoundDeprotonationredox chemistryCobaltocenePhysical and Theoretical ChemistryConformational isomerismbidentate lewis-acids010405 organic chemistryChemistryDiastereomercrystal-structure[ CHIM.INOR ] Chemical Sciences/Inorganic chemistry0104 chemical sciencessubstituted ferrocenesElectrophileLithiumactivationolefin polymerizationboron
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Atom Transfer Radical Addition Catalyzed by Ruthenium–Arene Complexes Bearing a Hybrid Phosphine–Diene Ligand

2018

International audience; The synthesis and characterization of a series of arene ruthenium complexes bearing either (3,5-cycloheptadienyl)diphenylphosphine or (cycloheptyl)-diphenylphosphine are reported. Upon irradiation or heating, all these complexes lose their arene ligand but then exhibit a different behavior depending on the nature of the phosphine ligand. (Cycloheptadienyl)phosphine complexes 1 and 3 give a cationic dinuclear Ru complex 5 for which the two Ru atoms are bridged by three chlorido ligands and flanked by two tridendate (cycloheptadienyl)phosphines. (Cycloheptyl)-diphenylphosphine complexes 2 and 4 undergo arene exchange when toluene is used as solvent or degrade in dithlo…

Dieneeffective core potentialsprecursorchemistry.chemical_element010402 general chemistrychemistry01 natural sciencesMedicinal chemistryAdductInorganic Chemistrychemistry.chemical_compoundMoiety[CHIM.COOR]Chemical Sciences/Coordination chemistryarylationPhysical and Theoretical ChemistryDiphenylphosphine010405 organic chemistryAtom-transfer radical-polymerizationLigand[CHIM.ORGA]Chemical Sciences/Organic chemistryOrganic Chemistry[CHIM.CATA]Chemical Sciences/Catalysismolecular calculations0104 chemical sciencesRutheniumkharasch reactionatrc reactionschemistrypolymerizationpincer complexesmetathesisPhosphine
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Coordinatively Unsaturated Amidotitanocene Cations with Inverted σ and π Bond Strengths: Controlled Release of Aminyl Radicals and Hydrogenation/Dehy…

2021

Cationic amidotitanocene complexes [Cp2 Ti(NPhAr)][B(C6 F5 )4 ] (Cp=η5 -C5 H5 ; Ar=phenyl (1 a), p-tolyl (1 b), p-anisyl (1 c)) were isolated. The bonding situation was studied by DFT (Density Functional Theory) using EDA-NOCV (Energy Decomposition Analysis with Natural Orbitals for Chemical Valence). The polar Ti-N bond in 1 a-c features an unusual inversion of σ and π bond strengths responsible for the balance between stability and reactivity in these coordinatively unsaturated species. In solution, 1 a-c undergo photolytic Ti-N cleavage to release Ti(III) species and aminyl radicals ⋅NPhAr. Reaction of 1 b with H3 BNHMe2 results in fast homolytic Ti-N cleavage to give [Cp2 Ti(H3 BNHMe2 )…

Olefin fiberValence (chemistry)010405 organic chemistryBond strengthChemistryRadicalOrganic ChemistryGeneral Chemistry010402 general chemistry01 natural sciencesMedicinal chemistryCatalysis0104 chemical sciencesHomolysisCatalysis[CHIM]Chemical SciencesDehydrogenationReactivity (chemistry)ComputingMilieux_MISCELLANEOUSChemistry – A European Journal
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Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells.

2020

Two BODIPY derivatives with one (B2) and two (B3) carbazole moieties were synthesized and applied as electron-donor materials in organic photovoltaic cells (OPV). Their optical and electrochemical properties were systematically investigated. These BODIPY dyes exhibit excellent solubility in organic solvents and present high molar extinction coefficients (1.37–1.48 × 105 M−1 cm−1) in solutions with absorption maxima at 586 nm for mono-styryl groups and at 672 nm for di-styryl groups. The introduction of the styryl moieties results in a large bathochromic shift and a significant decrease in the HOMO–LUMO energy-gaps. The BODIPY dyes show relatively low HOMO energies ranging from −4.99 to −5.1…

Inorganic Chemistrychemistry.chemical_compoundMaterials sciencechemistryOrganic solar cellCarbazoleBathochromic shiftMolecular orbitalCyclic voltammetryBODIPYPhotochemistryAcceptorPolymer solar cellDalton transactions (Cambridge, England : 2003)
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Multiple Roles of Isocyanides in Palladium-Catalyzed Imidoylative Couplings: A Mechanistic Study

2016

International audience; Kinetic, spectroscopic and computational studies examining a palladium-catalyzed imidoylative coupling highlight the dual role of isocyanides as both substrates and ligands for this class of transformations. The synthesis of secondary amides from aryl halides and water is presented as a case study. The kinetics of the oxidative addition of ArI with RNC-ligated Pd-0 species have been studied and the resulting imidoyl complex [(ArC=NR)Pd(CNR)(2)I] (Ar=4-F-C6H4, R = tBu) has been isolated and characterized by X-ray diffraction. The unprecedented ability of this RNC-ligated imidoyl-Pd complex to undergo reductive elimination at room temperature to give the amide in the p…

Denticityisocyanidepd-c bondStereochemistryeffective core potentialsIsocyanidechemistry.chemical_element010402 general chemistry01 natural sciencesMedicinal chemistry[ CHIM ] Chemical SciencesCatalysisReductive eliminationinsertionchemistry.chemical_compoundAmide[CHIM]Chemical Sciencescouplingsingle-carbonylation reactions010405 organic chemistryArylOrganic Chemistrycarbon-monoxidezerovalent palladiumGeneral Chemistrycyclopalladated complexespalladiumOxidative addition0104 chemical sciencesaryl halidesreaction mechanismsCatalytic cyclechemistryn-heterocyclessequential insertionPalladiumpalladated phenol derivatives
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Design of a multifunctionalizable BODIPY platform for the facile elaboration of a large series of gold(i)-based optical theranostics.

2018

A simple trifunctional BODIPY platform was designed. The high potential of this platform was validated via the elaboration of twelve optical theranostics. More specifically, we reported on the synthesis, the characterization, the photophysical properties, and the evaluation of the hydrophilicity properties of the different BODIPY derivatives, as well as a theoretical rationalization of the intriguing chemical behavior of some of them. The antiproliferative evaluation and confocal imaging of the different compounds in three human and murine cancer cell lines were performed and analysed, along with the measurement of gold(I) uptake in one cancer cell line via ICP-MS.

Materials science010405 organic chemistryLarge seriesNanotechnology010402 general chemistry01 natural sciences0104 chemical sciencesInorganic Chemistrychemistry.chemical_compoundchemistryConfocal imagingBODIPYCancer cell linesHigh potentialElaborationDalton transactions (Cambridge, England : 2003)
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Switch in Relative Stability between cis and trans 2-Butene on Pt(111) as a Function of Experimental Conditions: A Density Functional Theory Study

2018

International audience; The adsorption of cis and trans 2-butenes on Pt(111) has been studied as a function of hydrogen coverage OH by means of calculations based on density functional theory (DFT) with the inclusion of dispersion forces. All hydrogen coverages have been considered, from 0 to 1.00 monolayer (ML). For each case, the di-sigma and pi adsorption geometries of the olefins have been compared at a surface coverage of theta(C4H8) = 0.11 ML. Calculations of the Gibbs free energies of these systems have identified the most stable 2-butene isomer (cis or trans) as a function of coverage, temperature, and pressure. In particular, focus was placed on two sets of conditions, namely, one …

ab-initioMaterials scienceHydrogenmolecular-dynamicschemistry.chemical_element010402 general chemistryenergy recoil scattering7. Clean energy01 natural sciencesDFTCatalysischemistry.chemical_compoundsymbols.namesakecis-trans isomerizationAdsorptionPt(111)Monolayersingle-crystal surfaces[CHIM]Chemical Sciences[PHYS]Physics [physics]1st-principles calculationsethylene hydrogenation010405 organic chemistrymetal-surfacesheterogeneous catalystsGeneral ChemistryAtmospheric temperature range2-Butenefree energyhydrogenation catalysisCis trans isomerization0104 chemical sciencesGibbs free energyH coveragechemistry13. Climate actionadsorptionsymbolsPhysical chemistryDensity functional theory2-butenesolid-surfacestemperature diagram
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Palladium-Catalysed CH Bond Electrophilic Fluorination of Highly Substituted Arylpyrazoles: Experimental and DFT Mechanistic Insights

2015

A general protocol for palladium-catalysed CH mono- and di-fluorination of highly substituted arylpyrazoles is reported. Coupling pathways and substrate limitations are discussed in the light of complementary mechanistic experimental and density functional theory (DFT) studies. The mono- and di-ortho-fluorination of arylpyrazoles having substituted pyrazole groups and ortho-, meta-, or para-substituted arene moieties is achieved. Various pyrazole groups can efficiently promote the direct CH activation/fluorination of substrates bearing valuable reactive ester, cyano, halide and nitro functions. The presence of methoxy, methyl and trifluoromethyl is tolerated on the pyrazole directing groups…

Steric effectsTrifluoromethylElectrophilic fluorinationSubstituentchemistry.chemical_elementGeneral ChemistryPyrazoleOxidative additionMedicinal chemistrychemistry.chemical_compoundchemistryNitroOrganic chemistryPalladiumAdvanced Synthesis &amp; Catalysis
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New insights in chemical reactivity from quantum chemical topology.

2021

International audience; Based on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to identify the favorable reaction pathway between two reactants is proposed. We first recall and reshape how the supermolecular interaction energy can be evaluated from only three distinct terms, namely the intermolecular coulomb energy, the intermolecular exchange‐correlation energy and the intramolecular energies of reactants. Thereafter, we show that the reactivity between the reactants is driven by the first‐order variation in the coulomb intermolecular energy defined in terms of the response to changes in the numbe…

Water dimerQuantum Chemical TopologyMaterials science010304 chemical physicsHydrogen bondIntermolecular forceGeneral ChemistryInteraction energy010402 general chemistryTopology01 natural scienceselectrophile0104 chemical sciencesComputational Mathematicselectron localization functionIntramolecular force0103 physical sciences[CHIM]Chemical SciencesMoleculeChemical ReactivityFrontier Molecular Orbital Theory[INFO]Computer Science [cs]Reactivity (chemistry)nucleophileTopology (chemistry)Journal of computational chemistryREFERENCES
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Synthesis and structural characterisation of bulky heptaaromatic (hetero)aryl o-substituted s-aryltetrazines

2020

An expedient two-step synthesis produces in good yield polyaromatic heptacyclic (hetero)arylated o-substituted s-aryltetrazines (s-Tz) directly from diphenyl s-tetrazine. This methodology overcomes the steric limitations of classical Pinner-like syntheses encountered for o-functionalized s-Tz. A single step palladium-catalyzed N-directed C–H bond tetrahalogenation is followed by a Pd-catalyzed Suzuki (hetero)arylation that is achieved simultaneously on four sites. The single crystal X-ray diffraction structure of the resulting typical polyaromatic heptacyclic aromatic compound 3,6-bis(2,6-diphenyl)-1,2,4,5-tetrazine (3) is analyzed, together with R-functionalized peripheral phenyl derivativ…

Steric effects[CHIM.ORGA]Chemical Sciences/Organic chemistry010405 organic chemistryHydrogen bondArylStackingAromaticityGeneral Chemistry010402 general chemistry01 natural sciencesCatalysisPlanarity testing0104 chemical sciencesCrystallographyTetrazinechemistry.chemical_compoundchemistryMaterials ChemistrySingle crystalNew Journal of Chemistry
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Oxidative C-N fusion of pyridinyl-substituted porphyrins.

2018

International audience; The mild (electro) chemical oxidation of pyridin-2-ylthio-meso substituted Ni(II) porphyrins affords C-N fused cationic and dicationic pyridinium-based derivatives. These porphyrins are fully characterized and the molecular structure of one of them was confirmed by X-ray crystallography. A mechanism for the intramolecular oxidative C-N coupling is proposed based on theoretical calculations and cyclic voltammetry analyses.

Oxidative phosphorylation010402 general chemistry01 natural sciencesMedicinal chemistryCatalysischemistry.chemical_compound[CHIM.ANAL]Chemical Sciences/Analytical chemistryMaterials Chemistrypolycyclic compoundsMolecule[CHIM.COOR]Chemical Sciences/Coordination chemistrydimers fused porphyrin absorption-bands electrosynthesis displacement arrays anthracenes snar tapes pi-extended porphyrinsFusion010405 organic chemistryChemistry[CHIM.ORGA]Chemical Sciences/Organic chemistryMetals and AlloysCationic polymerizationGeneral Chemistry[CHIM.MATE]Chemical Sciences/Material chemistry0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsIntramolecular forceCeramics and CompositesPyridiniumCyclic voltammetryChemical communications (Cambridge, England)
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A sterically congested 1,2-diphosphino-1'-boryl-ferrocene: synthesis, characterization and coordination to platinum.

2019

International audience; A new class of tritopic ferrocene-based ambiphilic compound has been prepared by assembling diphosphino- and boryl-substituted cyclopentadienides at iron. The presence of five sterically demanding substituents on the ferrocene platform induces conformation constraints, as apparent from XRD and NMR data, but does not prevent chelating coordination to platinum. The Lewis acid moiety is pendant in both the free ligand and the platinum complex.

Steric effects010405 organic chemistryChemistryLigandchemistry.chemical_element010402 general chemistry01 natural sciencesNmr data3. Good health0104 chemical sciencesInorganic Chemistrychemistry.chemical_compoundFerrocenePolymer chemistry[CHIM]Chemical SciencesMoietyChelationLewis acids and basesPlatinumDalton transactions (Cambridge, England : 2003)
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Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools

2018

Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluoro…

Physics010304 chemical physicsSeries (mathematics)Near-infrared spectroscopyGeneral Physics and Astronomy010402 general chemistry01 natural sciencesMolecular physicsSpectral line3. Good health0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryDipoleCoupled clusterAtomic electron transition[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry0103 physical sciencesFirst principleDensity functional theoryPhysical and Theoretical ChemistryComputingMilieux_MISCELLANEOUS
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Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

2018

Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule. In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. The accuracy of the models is benchmarked…

Work (thermodynamics)Nucleophilic additionMaterials science010304 chemical physicsSolvationThermodynamics010402 general chemistry01 natural sciencesArticle0104 chemical sciencesComputer Science ApplicationsQM/MMNucleophile0103 physical sciencesMoleculePhysical and Theoretical ChemistrySolvent effectsQuantumJournal of Chemical Theory and Computation
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Force Field for Water over Pt(111): Development, Assessment, and Comparison

2018

Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force-field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water, (ii) a Gaussian term to improve the surface corrugation, and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted again…

10120 Department of ChemistryMaterials scienceComputationGaussianThermodynamics02 engineering and technology010402 general chemistry01 natural sciencesForce field (chemistry)CorrosionMetalComputer Softwaresymbols.namesakeAdsorptionTheoretical and Computational Chemistry540 Chemistry1706 Computer Science ApplicationsPhysical and Theoretical ChemistryComputingMilieux_MISCELLANEOUSChemical PhysicsSolvationInteraction energy021001 nanoscience & nanotechnology0104 chemical sciencesComputer Science Applications[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry13. Climate actionvisual_artvisual_art.visual_art_mediumsymbolsBiochemistry and Cell Biology0210 nano-technology1606 Physical and Theoretical Chemistry
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The Taming of Redox‐Labile Phosphidotitanocene Cations

2019

International audience; Tame d0 phosphidotitanocene cations stabilized with a pendant tertiary phosphane arm are reported. These compounds were obtained by one-electron oxidation of d1 precursors with [Cp2Fe][BPh4]. The electronic structure of these compounds was studied experimentally (EPR, UV/Vis, and NMR spectroscopy, X-ray diffraction analysis) and through DFT calculations. The theoretical analysis of the bonding situation by using the electron localization function (ELF) shows the presence of π-interactions between the phosphido ligand and Ti in the d0 complexes, whereas dπ–pπ repulsion prevents such interactions in the d1 complexes. In addition, CH–π interactions were observed in seve…

010402 general chemistry01 natural sciencesRedoxTransition metal phosphidesCatalysisFrustrated Lewis pairlaw.inventionchemistry.chemical_compoundFrustrated Lewis Pair (FLP)[CHIM.ANAL]Chemical Sciences/Analytical chemistrylaw[CHIM.COOR]Chemical Sciences/Coordination chemistryPhosphorus LigandsElectron paramagnetic resonanceDiphenylacetyleneComputingMilieux_MISCELLANEOUSTitanium[CHIM.ORGA]Chemical Sciences/Organic chemistry010405 organic chemistryLigandOrganic Chemistry[CHIM.MATE]Chemical Sciences/Material chemistryGeneral ChemistryNuclear magnetic resonance spectroscopyElectron localization function0104 chemical sciencesHomolysis[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryDensity Functional Theory (DFT)Crystallographychemistry[CHIM.CHEM]Chemical Sciences/CheminformaticsChemistry – A European Journal
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Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fra…

2016

International audience; A smart steric control of the metallocene backbone in bis- and poly(phosphino)ferrocene ligands favors intramolecular aurophilic interactions between [AuCl] fragments in polynuclear gold(I) complexes. We synthesized and characterized by multinuclear NMR and X-ray diffraction analysis mono-, di-, and polynuclear gold complexes of constrained ferrocenyl diphosphines, which bear either bulky tert-butyl groups or more flexible siloxane substituents at the cyclopentadienyl rings. The complexes meso-1,1'-bis-(diphenylphosphino)-3,3'-di-tert-butylferrocene (4-m), rac-1,1'-bis[bis-(5-methy1-2-furyl)phosphino]-3,3'-di-tert-butyfferrocene (5-r), and rac-1,1'-bis ( diphenylphos…

Steric effectsbasis-setscoordination-complexesStereochemistry[CHIM.INOR]Chemical Sciences/Inorganic chemistry010402 general chemistry01 natural sciencesMedicinal chemistryInorganic Chemistrytopological analysischemistry.chemical_compoundelectron localizationCyclopentadienyl complexantitumor-activityDiphosphinesmolecular-orbital methodsPhysical and Theoretical Chemistryx-ray-structurep-31 nmr010405 organic chemistryLigandcrystal-structure[ CHIM.INOR ] Chemical Sciences/Inorganic chemistryspin couplings0104 chemical scienceschemistryFerroceneIntramolecular forceMetallocenePhosphine
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Unsymmetrically Substituted Bis(phosphino)Ferrocenes Triggering Through-Space 31(P, P′)-Nuclear Spin Couplings and Encapsulating Coinage Metal Cations

2021

International audience; We describe unsymmetrically substituted di-tert-butylated 1,1'-bis(phosphino)ferrocenes, with phosphino substituents R = [5-methyl]-2-furyl = Fu, and R' = phenyl (4a), i-propyl (4b). A modular synthetic approach was applied from the di-tert-butylated ferrocene platform (1), which lead to the formation of new diphosphines by using 1,1'bis(diiodo)-3,3'-bis(tert-butyl)ferrocene (2) as synthetic precursor. In contrast to the cousin non-alkylated unsymmetrically substituted diphosphino-ferrocenes which were reported up to now, these diphosphines showed strong (31 P, P')nonbonded (" ug-p e") nuclear spin-spin coupling. The strength of such internuclear spin-spin coupling c…

010405 organic chemistryChemistryOrganic Chemistry010402 general chemistrySpace (mathematics)01 natural sciences0104 chemical sciencesInorganic ChemistryMetalCrystallographyvisual_artvisual_art.visual_art_medium[CHIM.COOR]Chemical Sciences/Coordination chemistryPhysical and Theoretical ChemistryOrganometallics
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Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts

2021

The carbon-carbon cross-coupling of phenyl s-tetrazine (Tz) units at their ortho-phenyl positions allows the formation of constrained bis(tetrazines) with original tweezer structures. In these compounds, the face-to-face positioning of the central tetrazine cores is reinforced by π-stacking of the electron-poor nitrogen-containing heteroaromatic moieties. The resulting tetra-aromatic structure can be used as a weak coordinating ligand with cationic silver. This coordination generates a set of bis(tetrazine)-silver(I) coordination complexes tolerating a large variety of counter anions of various geometries, namely, PF6−, BF4−, SbF6−, ClO4−, NTf2−, and OTf−. These compounds were characterized…

analytical_chemistrycoordinationAbsorption spectroscopyPharmaceutical ScienceCrystal structure010402 general chemistryElectrochemistryligand01 natural sciencesArticleXRD structureAnalytical ChemistryCoordination complexTetrazinechemistry.chemical_compoundQD241-441bis(tetrazine)Drug Discovery[CHIM.CRIS]Chemical Sciences/Cristallography[CHIM.COOR]Chemical Sciences/Coordination chemistrysilverPhysical and Theoretical Chemistryhost-guestchemistry.chemical_classification010405 organic chemistryLigandOrganic ChemistryCationic polymerization0104 chemical sciencesCrystallographychemistryChemistry (miscellaneous)Molecular MedicineStoichiometryMolecules
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From Benzofurans to Indoles: Palladium-Catalyzed Reductive Ring-Opening and Closure via β-Phenoxide Elimination

2018

International audience; Benzofurans can undergo ring-opening by a palladium-catalyzed process resulting in C−O bond breaking. Benzofuran-tethered 2-iodoanilines give synthetically interesting 2-(3-indolylmethyl)phenols in an overall reductive process. Mechanistic studies suggest that this unusual reaction proceeds by carbopalladation of benzofuran giving a 3-palladated 2,3-dihydrobenzofuran intermediate, which then fragments by an uncommon trans-elimination of the phenoxide group β to the metal. In this transformation, N,N-diisopropylethylamine (DIPEA) acts as a base and as a reducing agent: it regenerates palladium(0) from palladium(II), thus allowing catalytic turnover.

Indole test010405 organic chemistryChemistry[CHIM.ORGA]Chemical Sciences/Organic chemistryClosure (topology)chemistry.chemical_elementbenzofuranGeneral Chemistry[CHIM.CATA]Chemical Sciences/Catalysis010402 general chemistryRing (chemistry)palladium01 natural sciencesMedicinal chemistry0104 chemical sciencesCatalysischemistry.chemical_compoundHeck reactionindoleHeck reaction[CHIM]Chemical SciencesBenzofuranring openingComputingMilieux_MISCELLANEOUSPalladium
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Palladium‐Catalyzed Electrophilic C–H‐Bond Fluorination: Mechanistic Overview and Supporting Evidence

2018

International audience; Palladium-catalyzed electrophilic fluorination is a particularly attractive and challenging synthetic issue. Because of the rapid evolution of this topic, a critical point on the mechanistic and experimental advances is provided herein. In the present review, we focused on current mechanistic understanding in electrophilic fluorination (and related halogenations) catalyzed by palladium, mainly with N-directing group. Our discussion is based on the well-characterized or calculated pertinent metal species and intermediates used for analyzing the plausible catalytic cycles. A particular effort has been devoted to gathering supporting data for the putative species involv…

Reaction mechanismC h bond[CHIM.ORGA]Chemical Sciences/Organic chemistry010405 organic chemistryChemistryReaction mechanismsOrganic Chemistrychemistry.chemical_element[CHIM.CATA]Chemical Sciences/Catalysis010402 general chemistry01 natural sciencesMedicinal chemistryCatalysis Fluorination0104 chemical sciencesCatalysisC–H halogenationElectrophilePhysical and Theoretical ChemistryFluorinated compoundsPalladiumPalladiumEuropean Journal of Organic Chemistry
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Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on m…

2017

We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.

image chargewatermetal surface010402 general chemistryMethod of image charges01 natural sciencesMolecular physicsMolecular mechanics[ CHIM ] Chemical SciencesForce field (chemistry)MetalMolecular dynamicsTheoretical and Computational ChemistryQuantum mechanics0103 physical sciencesMolecule[CHIM]Chemical SciencesChemical Physics010304 chemical physicsChemistryforce fieldGeneral ChemistryInteraction energy0104 chemical sciencesComputational Mathematicsadsorptionvisual_artvisual_art.visual_art_mediumSymmetrizationPhysical Chemistry (incl. Structural)
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Bridge-Clamp Bis(tetrazine)s with [N] 8 π-Stacking Interactions and Azido- s -Aryl Tetrazines: Two Classes of Doubly Clickable Tetrazines

2020

Click chemistry at a tetrazine core is useful for bioorthogonal labeling and crosslinking. Introduced here are two new classes of doubly clickable s-aryl tetrazines synthesized by Cu-catalyzed cross-coupling. Homocoupling of o-brominated s-aryl tetrazines leads to bis(tetrazine)s structurally characterized by tetrazine cores arranged face-to-face. [N]8 π-stacking interactions are essential to the conformation. Upon inverse electron demand Diels-Alder (iEDDA) cycloaddition, the bis(tetrazine)s produce a unique staple structure. The o-azidation of s-aryl tetrazines introduces a second proximal intermolecular clickable function that leads to double click chemistry opportunities. The stepwise i…

chemistry.chemical_classificationTrifluoromethylation010405 organic chemistryChemistryArylThio-General ChemistryGeneral Medicine010402 general chemistryCombinatorial chemistry01 natural sciencesBridge (interpersonal)CatalysisCycloaddition0104 chemical sciencesTetrazinechemistry.chemical_compoundPolymer chemistryClick chemistryNon-covalent interactions[CHIM]Chemical SciencesClickableBioorthogonal chemistry
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Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces

2020

International audience; Understanding the structure of the water/metal interfaces plays an important role in many areas ranging from surface chemistry to environmental processes. The size, required phase-space sampling, and the slow diffusion of molecules at the water/metal interfaces motivate the development of accurate force fields. We develop and parametrize GAL19, a novel force field, to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water–metal interaction is described as a sum of pairwise terms. The interaction energy has three contributions: (i) physisorption is de…

010304 chemical physicsengineering.material01 natural sciencesForce field (chemistry)Computer Science ApplicationsMetal[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryChemical physicsvisual_art0103 physical sciencesvisual_art.visual_art_mediumengineeringNoble metalPhysical and Theoretical Chemistry
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Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination to transition metals and bonding analysis

2020

The synthesis and characterization of a range of bis(iminophosphoranyl)phosphide (BIPP) group 4 and coinage metals complexes is reported. BIPP ligands bind group 4 metals in a pseudo fac-fashion, and the central phosphorus atom enables the formation of d0–d10 heterobimetallic complexes. Various DFT computational tools (including AIM, ELF and NCI) show that the phosphorus–metal interaction is either electrostatic (Ti) or dative (Au, Cu). A bridged homobimetallic Cu–Cu complex was also prepared and its spectroscopic properties were investigated. The theoretical analysis of the P–P bond in BIPP complexes reveals that (i) BIPP are closely related to ambiphilic triphosphenium (TP) cations; (ii) …

010405 organic chemistryChemistryPhosphideCoinage metalsGeneral Chemistry010402 general chemistry01 natural sciences0104 chemical sciencesCrystallographychemistry.chemical_compoundChemistryTransition metalCovalent bondPhosphorus atom[CHIM]Chemical Sciences
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Cobalt Corroles with Bis‐Ammonia or Mono‐DMSO Axial Ligands. Electrochemical, Spectroscopic Characterizations and Ligand Binding Properties

2018

International audience; Four bis-ammonia ligated cobalt corroles and four mono-DMSO ligated cobalt corroles with different mesoaryl substituents on the macrocycle (A 2 Band A 3-corroles) were synthesized and investigated as to their electrochemical and spec-troscopic properties under different solution conditions. The complexation energies of the investigated cobalt corroles were theoretically calculated to illustrate the propensity of the cobalt center for pentacoordination or hexa-coordination with various axial ligands (DMSO, CO, py and NH 3). The structure of one hexacoordinate bis-NH 3 cobalt corrole complex was also determined by X-ray diffraction.

chemistry.chemical_classification010405 organic chemistrychemistry.chemical_element010402 general chemistryElectrochemistry01 natural sciences0104 chemical sciencesCoordination complexInorganic ChemistryAmmoniachemistry.chemical_compoundchemistry[CHIM.ANAL]Chemical Sciences/Analytical chemistryPolymer chemistry[CHIM.COOR]Chemical Sciences/Coordination chemistryCobaltEuropean Journal of Inorganic Chemistry
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A Force Field for Water Over Pt(111): Development, Assessment And Comparison

2018

International audience

[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry[CHIM.CATA] Chemical Sciences/Catalysis[CHIM.CATA]Chemical Sciences/CatalysisComputingMilieux_MISCELLANEOUS
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CCDC 1871410: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(eta5-cyclopentadienyl)-dicyclohexylphosphanyl-(2-[2-(diphenylphosphanyl)ethyl]cyclopentadienyl)-titanium(iv) tetraphenylborateExperimental 3D Coordinates
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CCDC 1828692: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

3-[2-(dicyclohexylphosphoryl)phenyl]-6-phenyl-1245-tetrazineSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1578513: Experimental Crystal Structure Determination

2018

Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinatesdichloro-(cycloheptyl(diphenyl)phosphane)-(1-methyl-4-(propan-2-yl)benzene)-ruthenium(ii)
researchProduct

CCDC 1871415: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(eta5-cyclopentadienyl)-(diphenylphosphanyl)-(diphenylphosphine)-titanium(iv) tetrakis(pentafluorophenyl)borateExperimental 3D Coordinates
researchProduct

CCDC 1871416: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(eta5-cyclopentadienyl)-diphenylphosphanyl-(2-[2-(diphenylphosphanyl)ethyl]cyclopentadienyl)-titanium(iv) tetraphenylborate tetrahydrofuran solvateExperimental 3D Coordinates
researchProduct

CCDC 1578514: Experimental Crystal Structure Determination

2018

Related Article: Florian Chotard, Raluca Malacea-Kabbara, Cédric Balan, Ewen Bodio, Michel Picquet, Philippe Richard, Miguel Ponce-Vargas, Paul Fleurat-Lessard, Pierre Le Gendre|2018|Organometallics|37|812|doi:10.1021/acs.organomet.7b00851

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersdichloro-((cyclohepta-35-dien-1-yl)(diphenyl)phosphane)-(1-methyl-4-(propan-2-yl)benzene)-ruthenium(ii)Experimental 3D Coordinates
researchProduct

CCDC 1871408: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal System(eta5-cyclopentadienyl)-diphenylphosphanyl-(2-[2-(diphenylphosphanyl)ethyl]cyclopentadienyl)-titanium(iii)Crystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1908608: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

33'-([11'-biphenyl]-22'-diyl)bis[6-(2-fluorophenyl)-1245-tetrazine]Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1908609: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters33'-(33'-difluoro[11'-biphenyl]-22'-diyl)bis(6-phenyl-1245-tetrazine) unknown solvateExperimental 3D Coordinates
researchProduct

CCDC 1919134: Experimental Crystal Structure Determination

2020

Related Article: Julie Echaubard, Asmae Bousfiha, Mathieu Berthelot, Julien Roger, Paul Fleurat-Lessard, Hélène Cattey, Sophie Fournier, Charles H. Devillers, Dominique Lucas|2020|Eur.J.Inorg.Chem.|2020|551 |doi:10.1002/ejic.201900849

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersaqua-[515-bis(4-methylphenyl)-10-phenyl-20-(quinolin-8-yl)porphyrinato]-zinc 4-nitrophenolExperimental 3D Coordinates
researchProduct

CCDC 1919135: Experimental Crystal Structure Determination

2020

Related Article: Julie Echaubard, Asmae Bousfiha, Mathieu Berthelot, Julien Roger, Paul Fleurat-Lessard, Hélène Cattey, Sophie Fournier, Charles H. Devillers, Dominique Lucas|2020|Eur.J.Inorg.Chem.|2020|551 |doi:10.1002/ejic.201900849

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters246-trichlorophenol 515-bis(4-methylphenyl)-10-phenyl-20-(quinolin-8-yl)porphyrin unknown solvateExperimental 3D Coordinates
researchProduct

CCDC 1828690: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

Space GroupCrystallographyCrystal System3-[2-(4-methoxyphenoxy)phenyl]-6-phenyl-1245-tetrazineCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1557313: Experimental Crystal Structure Determination

2018

Related Article: Mathieu Berthelot, Guillaume Hoffmann, Asmae Bousfiha, Julie Echaubard, Julien Roger, Hélène Cattey, Anthony Romieu, Dominique Lucas, Paul Fleurat-Lessard, Charles H. Devillers|2018|Chem.Commun.|54|5414|doi:10.1039/C8CC01375F

Space GroupCrystallographyCrystal SystemCrystal Structure(515-bis(4-methylphenyl)-10-phenyl-20-[(pyridin-2-yl)sulfanyl]porphyrinato)-nickel(ii) chloroform solvateCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1985146: Experimental Crystal Structure Determination

2020

Related Article: Adrien T. Normand, E. Daiann Sosa Carrizo, Corentin Magnoux, Esteban Lobato, Hélène Cattey, Philippe Richard, Stéphane Brandès, Charles H. Devillers, Anthony Romieu, Pierre Le Gendre, Paul Fleurat-Lessard|2021|Chemical Science|12|253|doi:10.1039/D0SC04736H

dichloro-[13-bis(phenylimino)-1133-tetra(propan-2-yl)-13-triphosphan-2-yl]-titanium(iii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1985142: Experimental Crystal Structure Determination

2020

Related Article: Adrien T. Normand, E. Daiann Sosa Carrizo, Corentin Magnoux, Esteban Lobato, Hélène Cattey, Philippe Richard, Stéphane Brandès, Charles H. Devillers, Anthony Romieu, Pierre Le Gendre, Paul Fleurat-Lessard|2021|Chemical Science|12|253|doi:10.1039/D0SC04736H

bis(mu-13-bis(phenylimino)-1133-tetra(propan-2-yl)-13-triphosphan-2-yl)-bis(mu-bromo)-bis(t-butylimido)-dichloro-di-copper(i)-di-titanium(iv) dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 2089400: Experimental Crystal Structure Determination

2021

Related Article: Tuan-Anh Nguyen, Marie-Jose�� Penouilh, He��le��ne Cattey, Nadine Pirio, Paul Fleurat-Lessard, Jean-Cyrille Hierso, Julien Roger|2021|Organometallics|40|3571|doi:10.1021/acs.organomet.1c00465

bis(1-(bis(5-methylfuran-2-yl)phosphanyl)-1'-(diphenylphosphanyl)-33'-di-t-butylferrocene)-silver(i) hexafluoroantimonate dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1405174: Experimental Crystal Structure Determination

2021

Related Article: Tuan-Anh Nguyen, Marie-Jose�� Penouilh, He��le��ne Cattey, Nadine Pirio, Paul Fleurat-Lessard, Jean-Cyrille Hierso, Julien Roger|2021|Organometallics|40|3571|doi:10.1021/acs.organomet.1c00465

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters33'-di-t-butyl-1'-(di(5-methyl-2-furyl)phosphino)-1-(diphenylphosphino)ferrocene 33'-di-t-butyl-11'-bis(diphenylphosphino)ferroceneExperimental 3D Coordinates
researchProduct

CCDC 1985138: Experimental Crystal Structure Determination

2020

Related Article: Adrien T. Normand, E. Daiann Sosa Carrizo, Corentin Magnoux, Esteban Lobato, Hélène Cattey, Philippe Richard, Stéphane Brandès, Charles H. Devillers, Anthony Romieu, Pierre Le Gendre, Paul Fleurat-Lessard|2021|Chemical Science|12|253|doi:10.1039/D0SC04736H

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(t-butylimino)-(chloro)-[N1N31133-hexaphenyl-13-triphosphane-13-diaminato]-(pyridine)-titanium(iv) unknown solvateExperimental 3D Coordinates
researchProduct

CCDC 1474154: Experimental Crystal Structure Determination

2017

Related Article: Emmanuel Lerayer, Patrice Renaut, Stéphane Brandès, Hélène Cattey, Paul Fleurat-Lessard, Ghenwa Bouhadir, Didier Bourissou, and Jean-Cyrille Hierso|2017|Inorg.Chem.|56|1966|doi:10.1021/acs.inorgchem.6b02510

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters11'-di-t-butyl-33'-bis(dimesitylboryl)ferrocene n-hexane solvateExperimental 3D Coordinates
researchProduct

CCDC 2089403: Experimental Crystal Structure Determination

2021

Related Article: Tuan-Anh Nguyen, Marie-Jose�� Penouilh, He��le��ne Cattey, Nadine Pirio, Paul Fleurat-Lessard, Jean-Cyrille Hierso, Julien Roger|2021|Organometallics|40|3571|doi:10.1021/acs.organomet.1c00465

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates(1-(bis(5-methylfuran-2-yl)phosphanyl)-1'-(diphenylphosphanyl)-33'-di-t-butylferrocene)-dichloro-di-gold(i)
researchProduct

CCDC 1985136: Experimental Crystal Structure Determination

2020

Related Article: Adrien T. Normand, E. Daiann Sosa Carrizo, Corentin Magnoux, Esteban Lobato, Hélène Cattey, Philippe Richard, Stéphane Brandès, Charles H. Devillers, Anthony Romieu, Pierre Le Gendre, Paul Fleurat-Lessard|2021|Chemical Science|12|253|doi:10.1039/D0SC04736H

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters[N1N3-diphenyl-1133-tetra(propan-2-yl)-3-triphosph-2-en-1-ium-13-bis(aminide)]-(t-butylimido)-(chloro)-titanium(iv)Experimental 3D Coordinates
researchProduct

CCDC 1993888: Experimental Crystal Structure Determination

2020

Related Article: Clève D. Mboyi, Ahmad Daher, Neelab Khirzada, Charles H. Devillers, Hélène Cattey, Paul Fleurat-Lessard, Julien Roger, Jean-Cyrille Hierso|2020|New J.Chem.|44|15235|doi:10.1039/D0NJ02338H

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters36-bis(1333-dimethoxy[1121:2331-terphenyl]-22-yl)-1245-tetrazineExperimental 3D Coordinates
researchProduct

CCDC 1405175: Experimental Crystal Structure Determination

2021

Related Article: Tuan-Anh Nguyen, Marie-Jose�� Penouilh, He��le��ne Cattey, Nadine Pirio, Paul Fleurat-Lessard, Jean-Cyrille Hierso, Julien Roger|2021|Organometallics|40|3571|doi:10.1021/acs.organomet.1c00465

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters33'-di-t-butyl-1-(diisopropylphosphino)-1'-(di(5-methyl-2-furyl)phosphino)ferroceneExperimental 3D Coordinates
researchProduct

CCDC 1009630: Experimental Crystal Structure Determination

2016

Related Article: Vincent Rampazzi, Julien Roger, Régine Amardeil, Marie-José Penouilh, Philippe Richard, Paul Fleurat-Lessard, and Jean-Cyrille Hierso|2016|Inorg.Chem.|55|10907|doi:10.1021/acs.inorgchem.6b01318

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu-11'-bis(bis(5-methylfuran-2-yl)phosphino)-33'-di-t-butylferrocene)-dichloro-di-gold dichloromethane solvateExperimental 3D Coordinates
researchProduct

CCDC 1438419: Experimental Crystal Structure Determination

2016

Related Article: Vincent Rampazzi, Julien Roger, Régine Amardeil, Marie-José Penouilh, Philippe Richard, Paul Fleurat-Lessard, and Jean-Cyrille Hierso|2016|Inorg.Chem.|55|10907|doi:10.1021/acs.inorgchem.6b01318

Space GroupCrystallography(mu-11'22'-tetrakis(diphenylphosphino)-44'-di-t-butylferrocene)-dichloro-di-gold dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1009631: Experimental Crystal Structure Determination

2016

Related Article: Vincent Rampazzi, Julien Roger, Régine Amardeil, Marie-José Penouilh, Philippe Richard, Paul Fleurat-Lessard, and Jean-Cyrille Hierso|2016|Inorg.Chem.|55|10907|doi:10.1021/acs.inorgchem.6b01318

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu-11'-bis(diphenylphosphino)-33'-bis(tri-isopropylsiloxy)ferrocene)-dichloro-di-goldExperimental 3D Coordinates
researchProduct

CCDC 1825949: Experimental Crystal Structure Determination

2018

Related Article: Jacques Pliquett, Souheila Amor, Miguel Ponce-Vargas, Myriam Laly, Cindy Racoeur, Yoann Rousselin, Franck Denat, Ali Bettaïeb, Paul Fleurat-Lessard, Catherine Paul, Christine Goze, Ewen Bodio|2018|Dalton Trans.|47|11203|doi:10.1039/C8DT02364F

methyl 4-(37-dichloro-55-difluoro-5H-4lambda55lambda5-dipyrrolo[12-c:2'1'-f][132]diazaborinin-10-yl)benzoateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1908612: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

Space GroupCrystallographyCrystal System{[11'-biphenyl]-22'-diylbis[(4-phenyl-66a77a89-hexahydro-5H-cyclopropa[56]cycloocta[12-d]pyridazine-17-diyl)]}dimethanol methanol unknown solvateCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1812155: Experimental Crystal Structure Determination

2018

Related Article: Valentin Quesneau, Wenqian Shan, Nicolas Desbois, Stephane Brandes, Yoann Rousselin, Meddy Vanotti, Virginie Blondeau-Patissier, Mario Naitana, Paul Fleurat-Lessard, Eric Van Caemelbecke, Karl M. Kadish, Claude P. Gros|2018|Eur.J.Inorg.Chem.|2018|4265|doi:10.1002/ejic.201800897

Space GroupCrystallographyCrystal SystemCrystal Structurediammine-(51015-tris(26-dichlorophenyl)corrolato)-cobalt(iii) n-hexane solvateCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1991440: Experimental Crystal Structure Determination

2020

Related Article: Clève D. Mboyi, Ahmad Daher, Neelab Khirzada, Charles H. Devillers, Hélène Cattey, Paul Fleurat-Lessard, Julien Roger, Jean-Cyrille Hierso|2020|New J.Chem.|44|15235|doi:10.1039/D0NJ02338H

Space GroupCrystallography36-bis(1434-di-t-butyl[1121:2331-terphenyl]-22-yl)-1245-tetrazine dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1871418: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(3-[2-(dicyclohexylphosphanyl)propan-2-yl]cyclopentadienyl)-diphenylphosphanyl-(eta5-cyclopentadienyl)-titanium(iii)Experimental 3D Coordinates
researchProduct

CCDC 1871412: Experimental Crystal Structure Determination

2019

Related Article: Adrien T. Normand, Quentin Bonnin, Stéphane Brandès, Philippe Richard, Paul Fleurat-Lessard, Charles H. Devillers, Cédric Balan, Pierre Le Gendre, Gerald Kehr, Gerhard Erker|2019|Chem.-Eur.J.|25|2803|doi:10.1002/chem.201805430

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(eta5-cyclopentadienyl)-(2-(dicyclohexylphosphanyl)-12-diphenylethenyl)-titanium(iii)Experimental 3D Coordinates
researchProduct

CCDC 1828691: Experimental Crystal Structure Determination

2019

Related Article: Clève D. Mboyi, Delphine Vivier, Ahmad Daher, Paul Fleurat-Lessard, Hélène Cattey, Charles H. Devillers, Claire Bernhard, Franck Denat, Julien Roger, Jean-Cyrille Hierso|2020|Angew.Chem.,Int.Ed.|59|1149|doi:10.1002/anie.201911947

Space GroupCrystallographyCrystal System3-[2-(3-methyl-1H-pyrazol-1-yl)phenyl]-6-phenyl-1245-tetrazineCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

CCDC 1405170: Experimental Crystal Structure Determination

2021

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2018

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2021

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Space GroupCrystallographybis(1-(bis(5-methylfuran-2-yl)phosphanyl)-1'-(diphenylphosphanyl)-33'-di-t-butylferrocene)-copper(i) chloride dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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2019

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-(2-bromophenyl)-6-{2-[4-(4-methoxyphenyl)-1H-123-triazol-1-yl]phenyl}-1245-tetrazine 3-{2-[4-(4-methoxyphenyl)-1H-123-triazol-1-yl]phenyl}-6-phenyl-1245-tetrazineExperimental 3D Coordinates
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2020

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(26-dimethylphenolato)-(1133-tetraphenyl-13-bis(phenylimino)-13-triphosphan-2-yl)-titanium(iv) tetraphenylborate dichloromethane solvateExperimental 3D Coordinates
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2019

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters3-phenyl-6-[2-(trifluoromethyl)phenyl]-1245-tetrazineExperimental 3D Coordinates
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2018

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Space GroupCrystallographyCrystal SystemCrystal Structure4-(37-dichloro-55-difluoro-5H-4lambda55lambda5-dipyrrolo[12-c:2'1'-f][132]diazaborinin-10-yl)benzoic acidCell ParametersExperimental 3D Coordinates
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2016

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Space GroupCrystallographyChloro-(11'22'-tetrakis(diphenylphosphino)-44'-di-t-butylferrocene)-gold dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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2019

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2021

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bis(11'-bis(diphenylphosphanyl)-33'-di-t-butylferrocene)-gold(i) iodide dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates(1-(bis(5-methylfuran-2-yl)phosphanyl)-1'-(bis(propan-2-yl)phosphanyl)-33'-di-t-butylferrocene)-dichloro-di-gold(i)
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2020

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(1133-tetraphenyl-13-bis(phenylimino)-13-triphosphan-2-yl)-(tetrahydrofuran)-dichloro-titanium(iv)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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2019

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Space GroupCrystallographyCrystal System12-bis(diphenylphosphino)-1'-(dimesitylboryl)-3'4-di-t-butylferroceneCrystal StructureCell ParametersExperimental 3D Coordinates
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2019

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bis(eta5-cyclopentadienyl)-(2-(dicyclohexylphosphanyl)-12-diphenylethenyl)-titanium(iv) tetraphenylborateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersdichloro-(cycloheptyl(diphenyl)phosphane)-(methylbenzene)-ruthenium(ii) toluene solvateExperimental 3D Coordinates
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CCDC 1828689: Experimental Crystal Structure Determination

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2019

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Space GroupCrystallographyCrystal SystemCrystal Structure(eta5-cyclopentadienyl)-dicyclohexylphosphanyl-(2-[2-(diphenylphosphanyl)ethyl]cyclopentadienyl)-titanium(iii)Cell ParametersExperimental 3D Coordinates
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CCDC 1578512: Experimental Crystal Structure Determination

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Space GroupCrystallography(mu-4-t-butyl-12-bis(diphenylphosphanyl)cyclopenta-24-dien-1-yl)-(2-[bis(246-trimethylphenyl)boranyl]-4-t-butylcyclopenta-24-dien-1-yl)-bis(chloro)-platinum(ii)-iron dichloromethane solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters({4-[(5-chloro-1H-pyrrol-2-yl)(5-chloro-2H-pyrrol-2-ylidene)methyl]-N-[2-(diphenylphosphanyl)ethyl]benzamidato}(difluoro)boron)-chloro-gold(i) dichloromethane solvateExperimental 3D Coordinates
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trichloro-(1133-tetraphenyl-13-bis(phenylimino)-13-triphosphan-2-yl)-zirconium(iv) dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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(mu-13-bis(phenylimino)-1133-tetra(propan-2-yl)-13-triphosphan-2-yl)-(t-butylimino)-(dichloro)-titanium(iv)-gold(i) dichloromethane solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(2-{[ferrocenyl(oxido)methyl](dicyclohexyl)phosphaniumyl}-12-diphenylethenyl)-bis(eta5-pentamethylcyclopentadienyl)-titanium(iv) tetraphenylborate dichloromethane solvateExperimental 3D Coordinates
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Space GroupCrystallographyCrystal System(t-butylimino)-(chloro)-[1133-tetraphenyl-13-bis(phenylimino)-13-triphosphan-2-yl]-titanium(iv) toluene solvateCrystal StructureCell ParametersExperimental 3D Coordinates
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