Dans le contexte de la défense de thèse d’Hamissou Mohaman, un membre du jury, Gilles Frison, va donner une présentation le Mardi 19 Mars dans la salle Marie Curie à 10h15.
Speaker:
Dr. Gilles Frison is a DR in the team of Inorganic, Organometallic and Organic Chemistry of « Laboratoire de Chimie Théorique » (UMR 7616) at Sorbonne University.
gilles.frison@polytechnique.edu
Title:
What can electronic structure analysis methods teach us about NHCs? And vice versa?
Abstract:
« What can electronic structure analysis methods teach us about NHCs? And vice versa?«
Gilles Frison
Laboratoire de Chimie Théorique, CNRS & Sorbonne Université, 75005 Paris
Chemists often use fuzzy concepts[1] to describe the molecular entities they synthesize and/or study. This is evident, for example, in discussions regarding the nature and strength of chemical bonds or the σ-donor or π-acceptor character of a ligand in an organometallic complex. Due to the importance of such concepts in chemistry, various approaches both experimental,[2] like the Tolman electronic parameter, and theoretical, such as EDA-NOCV, QTAIM, ELF, or NBO methods, have been proposed to quantify these concepts.
Firstly, we will discuss how these different approaches allow for describing the electronic structure and coordination properties of N-heterocyclic carbene ligands and their derivatives.[3] However, the existence of multiple descriptors for quantifying the same chemical property, such as the strength of a π-bond, raises questions about their relevance, comparability, and practical application. Subsequently, we will demonstrate how chemical models constructed with NHCs offer detailed insights into the strengths and limitations of these quantum chemistry methods.[4]
[1] J.F. Gonthier, S.N. Steinmann, M.D. Wodrich, C. Corminboeuf Chem. Soc. Rev. 2012, 41, 4671-4687
[2] H.V. Huynh, Chem. Rev. 2018, 118, 9457-9492.
[3] (a) H.V. Huynh and G. Frison, J. Org. Chem. 2013, 78, 328-338 ; (b) J.C. Bernhammer, G. Frison and H.V. Huynh, Chem. Eur. J. 2013, 19, 12892-12905 ; (c) M.Q.Y. Tay, G. Ilic, U. Werner-Zwanziger, Y. Lu, R. Ganguly, L. Ricard, G. Frison, D. Carmichael and D. Vidovic, Organometallics 2016, 35, 439-449
[4] (a) E. Rezabal and G. Frison, J. Comput. Chem. 2015, 36, 564-572 ; (b) R. Gupta, E. Rezabal, G. Hasrack and G. Frison, Chem. Eur. J. 2020, 26, 17230-17241 ; (c) R. Gupta, G. Frison, ChemRxiv 2023, 10.26434/chemrxiv-2023-wq2c1