Frédéric Guégan

33
Documents

Présentation

F. Guegan completed his PhD in 2016 at the University of Lyon, under the supervision of C. Morell (ISA) and D. Luneau (LMI), on joint theoretical/experimental studies of magneto-luminescent coordination complexes. He was then recruited in 2017 as a post-doc at the LCT (Sorbonne Univ.) under the supervision of H. Gerard and S. Halbert, on the theoretical study of the competition between radicalar and polar pathways in the silylzincation reaction of alkynes (LabEx MiChem). Since 2018, he is assistant professor at IC2MP (Univ. Poitiers-CNRS). His work deals with the theoretical study of chemical reactivity and selectivity, both by explicit reaction paths calculations and the development of descriptors (within the frame of conceptual DFT).

Publications

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Publications

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

Oscar Gayraud , Bastien Courbière , Frédéric Guégan
Physical Chemistry Chemical Physics, 2024, ⟨10.1039/D4CP01721H⟩
Article dans une revue hal-04701031 v1

Predicted High-Energy Density MN8 Containing Anionic 18-Crown-6 Ring-Based Polynitrogen Monolayers Acting as Cryptand

Sylvain Pitié , Busheng Wang , Frédéric Guégan , Gilles Frapper
Inorganic Chemistry, 2024, 63 (16), pp.7293-7302. ⟨10.1021/acs.inorgchem.4c00173⟩
Article dans une revue hal-04723200 v1
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Determination of the Hammett Acidity of HF/Base Reagents

Mélissa Longuet , Kassandra Vitse , Agnès Martin-Mingot , Bastien Michelet , Frédéric Guégan et al.
Journal of the American Chemical Society, 2024, ⟨10.1021/jacs.4c02344⟩
Article dans une revue (article de synthèse) hal-04552304 v1

An Open-Shell Functionalization of Inorganic Benzene

Sabrina Grenda , Nicolas Claiser , Antonio Barbon , Frédéric Guégan , Bérangère Toury et al.
Journal of the American Chemical Society, 2024, 146 (48), pp.32906-32911. ⟨10.1021/jacs.4c10736⟩
Article dans une revue hal-04876808 v1
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Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation

Frédéric Guégan , Fabrice Chemla , Franck Ferreira , Hélène Gérard , Alejandro Perez-Luna et al.
Chemistry - A European Journal, 2024, 30 (43), ⟨10.1002/chem.202401751⟩
Article dans une revue hal-04595675 v1
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Accumulation, Characterization and Reactivity of Chiral Ammonium-Carboxonium Dications in Superacid

Emanuela Berrino , Thomas Cantin , Maxime Artault , Frédéric Guégan , Agnès Mingot et al.
Angewandte Chemie International Edition, 2024, 63 (23), pp.e202404066. ⟨10.1002/anie.202404066⟩
Article dans une revue hal-04626794 v1
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Leveraging long-lived arenium ions in superacid for meta-selective methylation

Paul Bourbon , Kassandra Vitse , Agnès Martin-Mingot , Hugo Geindre , Frédéric Guégan et al.
Nature Communications, 2024, 15 (1), pp.7435. ⟨10.1038/s41467-024-49421-8⟩
Article dans une revue hal-04680872 v1
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Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns

Guillaume Hoffmann , Frédéric Guégan , Vanessa Labet , Laurent Joubert , Henry Chermette et al.
Journal of Computational Chemistry, 2024, 45 (20), pp.1716-1726. ⟨10.1002/jcc.27363⟩
Article dans une revue hal-04990042 v1
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Exploring Superacid‐Promoted Skeletal Reorganization of Aliphatic Nitrogen‐Containing Compounds

Maxime Artault , Thomas Cantin , Mélissa Longuet , Kassandra Vitse , Christ Daniel Matatu Mbengo et al.
Angewandte Chemie International Edition, 2023, 63 (1), pp.e202316458. ⟨10.1002/anie.202316458⟩
Article dans une revue hal-04520297 v1
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Catalytic synthesis of renewable phenol derivatives from biobased furanic derivatives

Adrien Ratier , Richail Dubien Moulandou-Koumba , Mélanie Anizan , Sarah Behloul , Frédéric Guégan et al.
RSC Advances, 2023, 13 (43), pp.30369-30377. ⟨10.1039/D3RA06461A⟩
Article dans une revue hal-04280796 v1
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Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: <i>ab initio</i> investigation of structural and optoelectronic properties

Mohamed Yassine Doggui , Mohamed Oussama Zouaghi , Gilles Frapper , Frédéric Guégan , Youssef Arfaoui
RSC Advances, 2023, 13 (48), pp.33943 - 33956. ⟨10.1039/d3ra05063g⟩
Article dans une revue hal-04302730 v1
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Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Walid Lamine , Frédéric Guégan , François Jerome , Gilles Frapper
Journal of Computational Chemistry, 2022, 43 (20), pp.1334-1341. ⟨10.1002/jcc.26934⟩
Article dans une revue hal-03844787 v1

Prediction of Two-Dimensional Group IV Nitrides A x N y (A = Sn, Ge, or Si): Diverse Stoichiometric Ratios, Ferromagnetism, and Auxetic Mechanical Property

Heng Zhang , Junjie Wang , Frédéric Guégan , Gilles Frapper
Journal of Physical Chemistry Letters, 2022, 13 (40), pp.9316-9325. ⟨10.1021/acs.jpclett.2c02376⟩
Article dans une revue hal-04460982 v1

Predicted Polymeric and Layered Covalent Networks in Transition Metal Pentazolate M( cyclo -N 5 ) x Phases at Ambient and High Pressure: Up to 20 Nitrogen Atoms per Metal

Bowen Huang , Busheng Wang , Shihao Wu , Frédéric Guégan , Wangyu Hu et al.
Chemistry of Materials, 2021, 33 (13), pp.5298-5307. ⟨10.1021/acs.chemmater.1c01400⟩
Article dans une revue hal-04460987 v1

Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints

Lynda Merzoud , Frédéric Guégan , Henry Chermette , Christophe Morell
Journal of Computational Chemistry, 2021, 42 (19), pp.1364-1372. ⟨10.1002/jcc.26548⟩
Article dans une revue hal-03279437 v1
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Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

Richail Dubien Moulandou-Koumba , Frédéric Guégan , Jean-Maurille Ouamba , Samuel N’sikabaka , Gilles Frapper
Physchem, 2021, 1 (3), pp.288 - 296. ⟨10.3390/physchem1030022⟩
Article dans une revue hal-04302760 v1
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Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

R. Moulandou-Koumba , M. Doggui , S. N’sikabaka , Jean-Maurille Ouamba , Y. Arfaoui et al.
Journal of Physical Chemistry A, 2021, 125 (36), pp.8090-8097. ⟨10.1021/acs.jpca.1c04415⟩
Article dans une revue hal-04122375 v1
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Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Heng Zhang , Junjie Wang , Frédéric Guégan , Shuyin Yu , Gilles Frapper
RSC Advances, 2021, 11 (48), pp.29965-29975. ⟨10.1039/d1ra04997f⟩
Article dans une revue hal-04460985 v1
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Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

Sébastien Menant , Frédéric Guégan , Vincent Tognetti , Lynda Merzoud , Laurent Joubert et al.
Molecules, 2021, 26 (20), pp.6218. ⟨10.3390/molecules26206218⟩
Article dans une revue hal-03449144 v1
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A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics

Ivan Scodeller , Karine de Oliveira Vigier , Eric Muller , Chengming Ma , Frédéric Guégan et al.
ChemSusChem, 2020, ⟨10.1002/cssc.202002111⟩
Article dans une revue hal-03015071 v1

Understanding Chemical Selectivity through Well Selected Excited States

Frédéric Guégan , T. Pigeon , F. de Proft , Vincent Tognetti , Laurent Joubert et al.
Journal of Physical Chemistry A, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩
Article dans une revue hal-02472987 v1
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A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

Frédéric Guégan , Vincent Tognetti , Jorge Martínez-Araya , Henry Chermette , Lynda Merzoud et al.
Physical Chemistry Chemical Physics, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩
Article dans une revue hal-02995165 v1

Prediction of Novel Tin Nitride SnxNy Phases Under Pressure

Busheng Wang , Rabii Larhlimi , Hubert Valencia , Frédéric Guégan , Gilles Frapper
Journal of Physical Chemistry C, 2020, 124 (15), pp.8080-8093. ⟨10.1021/acs.jpcc.9b11404⟩
Article dans une revue hal-04460992 v1
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Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac]

Frédéric Guégan , François Riobé , Olivier Maury , Julie Jung , Boris Le Guennic et al.
Inorganic Chemistry Frontiers, 2018, 5 (6), pp.1346-1353. ⟨10.1039/c8qi00174j⟩
Article dans une revue hal-01835016 v1

Towards the first theoretical scale of the trans effect in octahedral complexes

Frédéric Guégan , Vincent Tognetti , Laurent Joubert , Henry Chermette , Dominique Luneau et al.
Physical Chemistry Chemical Physics, 2016, 18 (2), pp.982-990 ⟨10.1039/c5cp04982b⟩
Article dans une revue hal-01363811 v1

Iron and Porphyrin Metal–Organic Frameworks: Insight into Structural Diversity, Stability, and Porosity

Alexandra Fateeva , Jade Clarisse , Guillaume Pilet , Jean-Marc Greneche , Farid Nouar et al.
Crystal Growth & Design, 2015, 15 (4), pp.1819-1826. ⟨10.1021/cg501855k⟩
Article dans une revue hal-02269440 v1

Excited States in Conceptual DFT

Frédéric Guégan , Guillaume Hoffmann , Henry Chermette , Christophe Morell
Shubin Liu. Exploring Chemical Concepts Through Theory and Computation, Wiley-VCH, pp.371-378, 2024, 9783527352487 (print) ; 9783527843435 (online). ⟨10.1002/9783527843435.ch14⟩
Chapitre d'ouvrage hal-04990624 v1
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A Perspective on the so-called Dual Descriptor

Henry Chermette , Lynda Merzoud , Frédéric Guégan , Christophe Morell
Pratim Kumar Chattaraj, Debdutta Chakraborty. Chemical Reactivity in Confined Systems, Jon Wiley & Sons, 2021, 9781119684022
Chapitre d'ouvrage hal-03933168 v1
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How can excited states help understand the chemical Selectivity of molecules in their ground state

Frédéric Guégan , Henry Chermette , Lynda Merzoud , Christophe Morell
19th International Conference on Density Functional Theory and its Applications, Pr. Frank de Proft, Aug 2022, Bruxelles, Belgium
Communication dans un congrès hal-04785520 v1

Klopman-Salem Model: has de density polarization energy been overlooked?

Frédéric Guégan , Lynda Merzoud , Henry Chermette , Christophe Morell
The International Chemical Congress of Pacific Basin Societies 2021 - Pacifichem 2021, Dec 2021, Honolulu, Hawaii, United States
Communication dans un congrès hal-03562881 v1

A statistical physics view of molecular electron density perturbation by an electrostatic field

Frédéric Guégan , Lynda Merzoud , Henry Chermette , Christophe Morell
The International Chemical Congress of Pacific Basin Societies 2021 - Pacifichem 2021, Dec 2021, Honolulu, Hawaii, United States
Communication dans un congrès hal-03562878 v1

Understanding Chemical Selectivity through well-chosen excited states

Christophe Morell , Frédéric Guégan , Henry Chermette
Second European Symposium on Chemical Bonding (ESCB), Sep 2018, Oviedo, Spain
Communication dans un congrès hal-01861444 v1