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Frédéric Guégan

23
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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Determination of the Hammett Acidity of HF/Base Reagents

Mélissa Longuet , Kassandra Vitse , Agnès Martin-Mingot , Bastien Michelet , Frédéric Guégan
Journal of the American Chemical Society, 2024, ⟨10.1021/jacs.4c02344⟩
Article dans une revue hal-04552304v1
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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
Angewandte Chemie International Edition, 2023, 63 (1), pp.e202316458. ⟨10.1002/anie.202316458⟩
Article dans une revue hal-04520297v1
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Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio 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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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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Proposal of a Fermi–Dirac-Derived Reactivity Descriptor: Beyond the Frontier MO Model

R. Moulandou-Koumba , M. Doggui , S. N’sikabaka , J.-M. Ouamba , Y. Arfaoui
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
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
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
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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

Understanding Chemical Selectivity through Well Selected Excited States

Frédéric Guégan , T. Pigeon , F. de Proft , Vincent Tognetti , Laurent Joubert
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
ChemSusChem, 2020, ⟨10.1002/cssc.202002111⟩
Article dans une revue hal-03015071v1

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
Physical Chemistry Chemical Physics, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩
Article dans une revue hal-02995165v1
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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
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
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
Crystal Growth & Design, 2015, 15 (4), pp.1819-1826. ⟨10.1021/cg501855k⟩
Article dans une revue hal-02269440v1

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

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
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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