Frédéric Guégan

45
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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Decomposition Analysis for Visualization of Noncovalent Interactions Based on the Fragment Molecular Orbital Method

Dmitri Fedorov , Diego Inostroza , Bastien Courbière , Frédéric Guégan , Julia Contreras-García et al.

Journal of Chemical Theory and Computation, 2025, 21 (9), pp.4435-4446. ⟨10.1021/acs.jctc.4c01654⟩

Article dans une revue hal-05384276v1
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Chemical reactivity from linear response eigenfunctions and eigenvalues

Rémi Grincourt , Guillaume Hoffmann , Frédéric Guégan , Vincent Tognetti , Laurent Joubert et al.

The Journal of Chemical Physics, 2025, 163 (13), pp.134118. ⟨10.1063/5.0277034⟩

Article dans une revue hal-05300071v1

Theoretical design of 2D Pca 2 1 SiNOX (X = H, F, and Cl) phases: a new family of flexible wide bandgap semiconductors

Heng Zhang , Jiahao Yu , Sylvain Pitié , Frédéric Guégan , Junjie Wang et al.

Nanoscale, 2025, 17 (11), pp.6874-6883. ⟨10.1039/D4NR04789C⟩

Article dans une revue hal-05499036v1

Mono‐Amination of Methyl‐α‐ d ‐glucoside via Borrowing Hydrogen with Recyclable Ru/C

Hana Bensalem , Pierre Roy , Sophie Hameury , Thierry Tassaing , Frédéric Guégan et al.

ChemCatChem, 2025, ⟨10.1002/cctc.202501137⟩

Article dans une revue hal-05325813v1

Stoichiometric and Structural Diversity in the Silicon/Nitrogen Phase Diagram at Atmospheric and High Pressures

Sylvain Pitié , Busheng Wang , Rabii Larhlimi , Orlando Villegas Bello , Reza Shahsavari et al.

Journal of Physical Chemistry C, 2025, 129 (15), pp.7182-7195. ⟨10.1021/acs.jpcc.5c00628⟩

Article dans une revue hal-05499037v1
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Regulating the Acidity of HF/Pyridine Media to Control the Chemodivergent Fluoro- and Hydro-Heteroalkylation of Olefins

Mélissa Longuet , Fabien Naullet , Alexandre Pérochon , Agnès Martin-Mingot , Frédéric Guégan et al.

Journal of the American Chemical Society, 2025, 147 (32), pp.29079-29087. ⟨10.1021/jacs.5c07526⟩

Article dans une revue hal-05221813v1

Stoichiometric and Structural Diversity in the Silicon/Nitrogen Phase Diagram at Atmospheric and High Pressures

Sylvain Pitié , Busheng Wang , Rabii Larhlimi , Orlando Villegas Bello , Reza Shahsavari et al.

Journal of Physical Chemistry C, 2025, 129 (15), pp.7182-7195. ⟨10.1021/acs.jpcc.5c00628⟩

Article dans une revue hal-05415961v1

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-04723200v1
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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-04701031v1

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-04876808v1
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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-04552304v1
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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-04595675v1
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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-04680872v1
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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-04626794v1
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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-04990042v1

First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization

Heng Zhang , Junjie Wang , Frédéric Guégan , Gilles Frapper

Nanoscale, 2023, 15 (16), pp.7472-7481. ⟨10.1039/d2nr07239d⟩

Article dans une revue hal-04460981v1
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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-04280796v1
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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-04302730v1
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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-04520297v1
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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-03844787v1

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-04460982v1
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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-04302760v1
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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-04122375v1
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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-04460985v1
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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-03449144v1

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-04460987v1

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-03279437v1

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-04460992v1
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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-02995165v1

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-02472987v1
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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-03015071v1
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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-01835016v1

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-01363811v1

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-02269440v1

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-04990624v1
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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-03933168v1

Exploring chemistry in (super)acid conditions: a journey from (super)electrophilicity to acidity quantification

Frédéric Guégan

47th International Congress of Theoretical Chemists of Latin Expression, Benoit Champagne, Jun 2024, Namur (Belgique), Belgium

Communication dans un congrès hal-05325781v1

Étude théorique de la réactivité/sélectivité des dérivés du furfural par réaction de cycloaddition de type Diels-Alder/aromatisation

Richail Dubien Moulandou-Koumba , Frédéric Guégan , Samuel N’sikabaka , Gilles Frapper

Rencontres des Chimistes Théoriciens Francophones | RCTF 2022, Jun 2022, Bordeaux, France

Communication dans un congrès hal-05223499v1
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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-04785520v1

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-03562881v1

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-03562878v1

Exploring chemical reactivity through excitability and polarizability

Frédéric Guégan

45th International Conference of Theoretical Chemists of Latin Expression, Cherif Matta; Gilles Peslherbe; Pierre-Nicholas Roy, Aug 2019, Montreal (Canada), Canada

Communication dans un congrès hal-05325763v1

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-01861444v1

Going beyond the Frontier MO approximation: Proposal of Fermi-Dirac derived reactivity descriptors

Frédéric Guégan , Richail Dubien Moulandou-Koumba , Mohamed Yassine Doggui , Gilles Frapper

19th international conference on Density Functional Theory and its applications (DFT 2022), Aug 2022, Bruxelles (BE), Belgium

Poster de conférence hal-05325751v1