Frédéric Gendron


Email : frederic [dot] gendron [at] univ-rennes1 [dot] fr

Office number : Beaulieu - Building 10B - 218

Research themes

My research interests could be resumed by the study of magnetic properties in open-shell inorganic and organometallic complexes using quantum chemistry. The presence of unpaired electrons in a system lead to interesting magnetic properties such as EPR g-factors, magnetic susceptibility, paramagnetic NMR, Magnetic Circular Dichroism (MCD), Circular Dichroism (CD), Circularly Polarized Luminescence (CPL) … All of these properties can be very challenging to rationalize experimentally without the help of quantum chemistry. Over the last few years, I participated in the development of new computational tools for the characterization and rationalization of these magnetic properties. Some examples are listed below:

Chiroptical Properties

In Reference [1] we have implemented a multi-configurational approach for the simulation of circular dichroism (CD) and circularly polarized luminescence spectra. We applied this approach on a panel of organic, transition metal and lanthanide complexes. This implementation allows to calculate chiroptical properties for both closed- and open-shell systems. We are currently extending this project by applying such approach to a larger panel of lanthanide complexes.

[1] F. Gendron, B. Moore II, O. Cador, F. Pointillart, J. Autschbach, B. Le Guennic, J. Chem. Theory Comput 2019, 15, 4140-4155 (link).

Paramagnetic NMR 

Take a look at the References [1] and [2] where we recently implemented direct multi-reference wave function approach for the calculation of paramagnetic NMR chemical shifts within a complete active space (CAS) framework. We have successfully applied our approach for the calculation of carbon chemical shifts in a series of actinyl-tris carbonate complexes and for proton chemical shifts in an uranium-based organometallic compound. Additionally, we are also interested in the calculation of pNMR shifts of transition metal complexes as shown in Reference [3].

[1] F. Gendron, K. Sharkas, J. Autschbach, J. Phys. Chem. Lett. 2015, 6, 2183-2188 (link).

[2] F. Gendron and J. Autschbach, J. Chem. Theory Comput. 2016, 12, 5309-5321 (link).

[3]S. De, A. Flambard, D. Garnier, P. Herson, F. H. Köhler, A. Mondal, K. Costuas, B. Gillon, R. Lescouëzec, B. Le Guennic, F. Gendron, Chem. Eur. J. 2019, 25, 12120-12136 (link).

Magnetic Circular Dichroism 

In Reference [1] we have implemented a multi-configurational approach for the simulation of MCD spectra. We applied this approach on UCl6-, which represents the first calculated MCD spectrum for a paramagnetic actinide compound. We are currently extending this project with the incorporation of the vibrionic effect as explained in Reference [2].

[1] F. Gendron, V. E. Fleischauer, T. J. Duignan, B. L. Scott, M. W. Loble, S. K. Cary, S. A. Kozimor, H. Bolvin, M. L. Neidig, J. Autschbach, Phys. Chem. Chem. Phys. 2017, 19, 17300 (link).

[2] Y. N. Heit, F. Gendron, J. Autschbach, J. Phys. Chem. Lett. 2018, 9, 887-894 (link).

Magnetic Exchange Coupling

In the case of poly-metallic complexes, the magnetic interaction between the metallic centers is the driving force to understand the physical properties of the investigated compounds. Depending on the nature of the metal atoms, magnetic exchange coupling or dipolar magnetic coupling or both need to be taken into account to properly describe the electronic structure. For transition metals,  take a look at Reference [1], where we use open-shell DFT and broken-symmetry theory to study the magnetic exchange coupling in a di-Iron complex. Things get more complicated when you deal with lanthanides. To have an idea, have a look at References [2] and [3] where we try to get both the dipolar and the magnetic exchange coupling.

[1]  A. Burgun, F. Gendron, C. J. Sumby, T. Roisnel, O. Cador, K. Costuas, J.-F. Halet, M. I. Bruce, C. Lapinte, Organometallics 2014, 33, 2613-2627 (pdf).

[2] F. Gendron, J. Autschbach, J.-P. Malrieu and H. Bolvin, Inorg. Chem. 2019, 58, 581-593 (link).

[3] D. Guettas, F. Gendron, G. Fernandez Garcia, F. Riobé, T. Roisnel, O. Maury,  G. Pilet, O. Cador, B. Le Guennic, Chem. Eur. J. 2020, 26, 4389-4395 (link).

Education and professional experience

Since October 2017 | PostDoctoral Fellow

Institut des Sciences Chimiques de Rennes

Host: Dr. B. Le Guennic

Nov. 2012 - Sept. 2017| PostDoctoral Fellow

State University of New York at Buffalo

Host: Prof. J. Autschbach

Oct. 2009 - Oct 2012| PhD. Student

Institut des Sciences Chimiques de Rennes

Advisors: Dr. K. Costuas and Dr. J.-F. Halet.

Title: Theoretical studies of inorganic molecular systems: From the molecule to the device

Personal Website

Please visit the following website for more up-to-date infos:

Publications referenced in HAL