Suchergebnisse - "Guégan, Frédéric"

Regulating the Acidity of HF/Pyridine Media to Control the Chemodivergent Fluoro- and Hydro-Heteroalkylation of Olefins

Autoren: Longuet, Mélissa Naullet, Fabien Pérochon, Alexandre et al.

Weitere Verfasser: Longuet, Mélissa Naullet, Fabien Pérochon, Alexandre et al.

Quelle: ISSN: 0002-7863.

Schlagwörter: friedel-crafts reaction, stable carbonium-ions, c-f bonds, oxocarbenium ions, ene reactions, methoxymethyl cations, prins reaction, ethers, activation, nucleophiles, [CHIM.ORGA]Chemical Sciences/Organic chemistry

Verfügbarkeit: https://hal.science/hal-05221813
https://hal.science/hal-05221813v1/document
https://hal.science/hal-05221813v1/file/Article_Thibaudeau_16072025.pdf
https://doi.org/10.1021/jacs.5c07526

Front Cover: Acid‐Catalyzed Activation and Condensation of the =C5H Bond of Furfural on Aldehydes, an Entry Point to Biobased Monomers (ChemSusChem 10/2024).

Autoren: Behloul, Sarah Gayraud, Oscar Frapper, Gilles et al.

Quelle: ChemSusChem; 5/21/2024, Vol. 17 Issue 10, p1-1, 1p

Schlagwörter: MONOMERS, ALDEHYDES, CONDENSATION reactions, FURFURAL

Accumulation, Characterization and Reactivity of Chiral Ammonium‐Carboxonium Dications in Superacid.

Autoren: Berrino, Emanuela Cantin, Thomas Artault, Maxime et al.

Quelle: Angewandte Chemie; 6/3/2024, Vol. 136 Issue 23, p1-9, 9p

Schlagwörter: X-ray diffraction, ALKENES

Exploring Superacid‐Promoted Skeletal Reorganization of Aliphatic Nitrogen‐Containing Compounds.

Autoren: Artault, Maxime Cantin, Thomas Longuet, Mélissa et al.

Quelle: Angewandte Chemie; 1/2/2024, Vol. 136 Issue 1, p1-6, 6p

Schlagwörter: ALIPHATIC compounds, SCISSION (Chemistry), RING formation (Chemistry)

Charge transfer interaction revisited by a Fermi-Dirac derived approach.

Autoren: Gayraud, Oscar Guégan, Frédéric

Quelle: Journal of Molecular Modeling; Sep2024, Vol. 30 Issue 9, p1-7, 7p

Schlagwörter: CHEMICAL equations, CHARGE transfer, MOLECULAR orbitals, ELECTRODE potential, ORBITAL interaction

Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation.

Autoren: Guégan, Frédéric Chemla, Fabrice Ferreira, Franck et al.

Quelle: Chemistry - A European Journal; Aug2024, Vol. 30 Issue 43, p1-9, 9p

Schlagwörter: CHEMICAL models, ANALYTICAL chemistry, CHEMICAL bonds, YNAMIDES, STEREOSELECTIVE reactions

Acid‐Catalyzed Activation and Condensation of the =C5H Bond of Furfural on Aldehydes, an Entry Point to Biobased Monomers.

Autoren: Behloul, Sarah Gayraud, Oscar Frapper, Gilles et al.

Quelle: ChemSusChem; 5/21/2024, Vol. 17 Issue 10, p1-9, 9p

Schlagwörter: FURFURAL, MONOMERS, ALDEHYDES, INDUSTRIAL capacity, CONDENSATION reactions, FURFURYL alcohol

Theoretical design of 2D Pca21 SiNOX (X = H, F, and Cl) phases: a new family of flexible wide bandgap semiconductors.

Autoren: Zhang, Heng Yu, Jiahao Pitié, Sylvain et al.

Quelle: Nanoscale; 3/21/2025, Vol. 17 Issue 11, p6874-6883, 10p

Automated exploration of the conformational degrees of freedom along reaction profiles - driving a FASTCAR.

Autoren: Gayraud, Oscar Courbié, Bastien Guégan, Frédéric

Quelle: Physical Chemistry Chemical Physics (PCCP); 10/28/2024, Vol. 26 Issue 40, p25780-25787, 8p

Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.

Autoren: Hoffmann, Guillaume Guégan, Frédéric Labet, Vanessa et al.

Quelle: Journal of Computational Chemistry; 7/30/2024, Vol. 45 Issue 20, p1716-1726, 11p

Schlagwörter: DENSITY functional theory, CHEMICAL reagents, ORGANIC compounds

Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies.

Autoren: Lamine, Walid Guégan, Frédéric Jérôme, François et al.

Quelle: Journal of Computational Chemistry; 7/30/2022, Vol. 43 Issue 20, p1334-1341, 8p

Schlagwörter: NON-thermal plasmas, CELLULOSE, NATURAL orbitals, SCISSION (Chemistry), HYDROXYL group, FRAGMENTATION reactions

Rational design of 2D Janus P3m1 M2N3 (M = Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties.

Autoren: Zhang, Heng Guégan, Frédéric Wang, Junjie et al.

Quelle: Physical Chemistry Chemical Physics (PCCP); 5/28/2024, Vol. 26 Issue 20, p14675-14683, 9p

Hidden Heptacyclic Chiral N‐Acyl Iminium Ions: A New Entry to Enantioenriched Polycyclic Azepanes and Azocanes by Superacid‐Promoted Intramolecular Pictet‐Spengler Reaction.

Autoren: Reviriot, Yasmin Michelet, Bastien Beaud, Rodolphe et al.

Quelle: Chemistry - A European Journal; 5/2/2022, Vol. 28 Issue 25, p1-6, 6p

Schlagwörter: PICTET-Spengler reaction, IONS

Front Cover: A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics (ChemSusChem 1/2021).

Autoren: Scodeller, I De Oliveira Vigier, Karine Muller, Eric et al.

Quelle: ChemSusChem; 1/7/2021, Vol. 14 Issue 1, p1-1, 1p

Schlagwörter: DIELS-Alder reaction, FURFURAL

Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications.

Autoren: Zhang, Heng Wang, Junjie Guégan, Frédéric et al.

Quelle: RSC Advances; 2021, Vol. 11 Issue 48, p29965-29975, 11p

Development of a Radical Silylzincation of (Het)Aryl‐Substituted Alkynes and Computational Insights into the Origin of the trans‐Stereoselectivity.

Autoren: Romain, Elise Vega‐Hernández, Karen Guégan, Frédéric et al.

Quelle: Advanced Synthesis & Catalysis; 5/18/2021, Vol. 363 Issue 10, p2634-2647, 14p

Schlagwörter: ALKYNES, DOUBLE bonds, VINYLSILANES, ACETYLENE

A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics.

Autoren: Scodeller, I De Oliveira Vigier, Karine Muller, Eric et al.

Quelle: ChemSusChem; 1/7/2021, Vol. 14 Issue 1, p313-323, 11p

Schlagwörter: FURFURAL, DIELS-Alder reaction, EQUILIBRIUM reactions, ALKENE derivatives, DIENOPHILES, ISOMERS

Excited States in Conceptual DFT

Autoren: Guégan, Frédéric Hoffmann, Guillaume Chermette, Henry et al.

Weitere Verfasser: Guégan, Frédéric Hoffmann, Guillaume Chermette, Henry et al.

Quelle: Exploring Chemical Concepts Through Theory and Computation ; https://hal.science/hal-04990624 ; Shubin Liu. Exploring Chemical Concepts Through Theory and Computation, Wiley-VCH, pp.371-378, 2024, 9783527352487 (print) ; 9783527843435 (online). ⟨10.1002/9783527843435.ch14⟩

Schlagwörter: [CHIM]Chemical Sciences

Verfügbarkeit: https://hal.science/hal-04990624
https://doi.org/10.1002/9783527843435.ch14

Finishing (off) the Klopman–Salem model: the importance of density polarization energy.

Autoren: Guégan, Frédéric Abid-Charef, Yanis Hoffmann, Guillaume et al.

Quelle: Theoretical Chemistry Accounts: Theory, Computation, & Modeling; Oct2023, Vol. 142 Issue 10, p1-12, 12p

Schlagwörter: CHARGE-charge interactions, ENERGY density, CHEMICAL reactions, ELECTROSTATIC interaction, NINETEEN sixties

A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

Autoren: Guégan, Frédéric Tognetti, Vincent Martínez-Araya, Jorge et al.

Weitere Verfasser: Guégan, Frédéric Tognetti, Vincent Martínez-Araya, Jorge et al.

Quelle: ISSN: 1463-9076.

Schlagwörter: [CHIM]Chemical Sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: info:eu-repo/semantics/altIdentifier/pmid/33073279; PUBMED: 33073279

Verfügbarkeit: https://hal.science/hal-02995165
https://hal.science/hal-02995165v1/document
https://hal.science/hal-02995165v1/file/d0cp03228j.pdf
https://doi.org/10.1039/d0cp03228j