Laboratoire de Chimie théorique
UMR 7616 CNRS - CC137
Université Pierre et Marie Curie (UPMC)
4 place Jussieu 75252 Paris Cedex
Tours 12-13 Bureau 411
frederic.guegan [@] lct.jussieu.fr
F. Guégan is currently a post-doctoral student at the Laboratoire de Chimie Théorique, within the frame of the LabEx Michem and under the supervision of Dr. Stéphanie Halbert and Prof. Hélène Gérard. His present work, in strong collaboration with the experimental group of Dr. A. Perez-Luna, Prof. F. Ferreira and K. de la Vega-Hernandez, deals with the computational rationalisation of the reactivity of some zinc reagents, focusing on the potential competition between radicalar and polar reaction mechanisms.
He completed his PhD thesis in December 2016 at the University of Lyon, under the supervision of Profs. C. Morell and D. Luneau. This work, half-experimental and half-theoretical, dealt with the study of the reactivity, magnetism and luminescence properties of some transition metal and lanthanide-based coordination complexes (study from the bench to the computer). He is a former student of the Sciences de la Matière cursus of the École Normale Supérieure de Lyon (2010-2014).
- Investigation of chemical reaction mechanisms through DFT and post-Hartree Fock modelling
- Development and use of conceptual DFT reactivity descriptors
- Coupled topological/conceptual DFT studies of reactive compounds
- Modelling of open-shell, metal-containing systems, for magnetism, luminescence and reactivity
- Synthesis of transition-metal and lanthanide mononuclear and polynuclear complexes
- Magnetic properties of these complexes
- Luminescence spectroscopy of lanthanide complexes and its link with their magnetic properties
- More generally, structure-property relationship in coordination compounds
2014-2017: Teaching assistant (during PhD, 192hrs), Chemistry-Biochemistry Department, University Lyon 1.
Basic (L1) and advanced (M1) thermodynamics; crystallography (L2,L3); practical inorganic chemistry (L2); basics of computational chemistry (M1); bibliography search (L1)
I also gave a brief introductory course to conceptual DFT within the frame of the French Label of Theoretical Chemistry (RFCT sud-est), which you may find here.
Scientific communications8 publications (+1 accepted, list below), 7 oral presentations (2 in international conferences), 3 seminars and 6 posters.
I took part to several dissemination activities: interventions in high schools in Villeurbanne within the frame of the UNESCO's International Year of Crystallography (2014, with Dr. Erwann Jeanneau), several animations under the theme of Chemistry & Cooking (2014-2017, with Dr. Lorraine Christ), member of the local organising board of Pint Of Science 2017 in Lyon, and recently I took part to the Fete de la Science at the University Paris 6.
News: I will take part in the 2018 edition of Pint Of Science in Paris. More information here.
- F. Guégan, F. Riobé, O. Maury, J. Jung, B. Le Guennic, C. Morell, D. Luneau, Teach an old molecule new tricks: evidence and rationalisation of a slow dynamics of magnetisation in [DyTp2Acac], Inorg. Chem. Front., just accepted
- F. Guégan, W. Lamine, H. Chermette, C. Morell, Comments on "Revisiting the Definition of Local Hardness and Hardness Kernel" by C.A. Polanco-Ramirez et al., PCCP 2017, 19, 12355-12364, PCCP 2018, 20, 9006.
- O. Iasco, Y. Chumakov, F. Guégan, B. Gillon, M. Lenertz, A. Bataille, J.-F. Jacquot, D. Luneau, Mapping the Magnetic Anisotropy inside a Ni4 cubane spin cluster using polarised Neutron Diffraction, Magnetochem. 2017, 3, 25.
- V. Tognetti, F. Guégan, D. Luneau, H. Chermette, C. Morell, L. Joubert, Structural effects in octahedral carbonyl complexes : an atoms-in-molecules study, Theor. Chem. Acc. 2017, 136 (7), 85.
- F. Guégan, Joint experimental and theoretical approaches in coordination chemistry: from the trans-effects to Single Molecule Magnets, PhD Thesis.
- F. Guégan, V. Tognetti, L. Joubert, H. Chermette, D. Luneau, C. Morell, Towards the first theoretical scale of the trans effect in octahedral complexes, Phys. Chem. Chem. Phys. 2016, 18 (2), 982-990.
- A. Fateeva, J. Clarisse, G. Pilet, J.M. Greneche, F. Nouar, B.K. Abeykoon, F. Guégan, C. Goutaudier, D. Luneau, J.E. Warren, M.J. Rosseinsky, T. Devic, Iron and porphyrin Metal Organic Frameworks : Insight into structural diversity, stability, and porosity, Cryst. Growth. Des. 2015, 15 (4), 1819-1826.
- Y. Hiraoka, T. Ikeue, H. Sakiyama, F. Guégan, D. Luneau, B. Gillon, I. Hiromitsu, D. Yoshioka, M. Mikuriya, Y. Kataoka, M. Handa, An unprecedented up-field shift in the C-13 NMR spectrum of the carboxyl carbons of the lantern-type dinuclear complex TBA[Ru-2(O2CCH3)(4)Cl-2] (TBA(+)=tetra(n-butyl)ammonium cation), Dalt. Trans. 2015, 44 (30), 13439-13443.
- C. Morell, J. L. Gasquez, A. Vela, F. Guégan, H. Chermette, Revisiting electroaccepting and electrodonating powers : proposals for local electrophilicity and local nucleophilicity descriptors, Phys. Chem. Chem. Phys. 2014, 16 (48), 26832-26842.
- F. Guégan, P. Mignon, V. Tognetti, L. Joubert, C. Morell, Dual descriptor and molecular electrostatic potential : complementary tools for the study of the coordination chemistry of ambiphilic ligands, Phys. Chem. Chem. Phys. 2014, 16 (29), 15558-15569.