The chemical bonds as the main chemical unit: from the development of indexes to inverse design

J. Contreras-García
Laboratoire de Chimie Théorique, Université P. M. Curie, Paris, France.
Mercredi 8 Février 2017, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

The comprehension of the inherent link between the macroscopic behavior of materials and their microscopic electronic structure is at the heart of material chemistry and inverse design.
Chemical bonds have constituted for a long time the main rationale behind chemistry and are the main unit to link microscopic characteristics and macroscopic response.
In this talk I will focus on the link chemical bond-energy-properties.
Firstly, I will focus on the development of topological tools: I will review the physical meaning of NCI [1] as well as a new reference for non interacting atoms based on the electron density gradient [2]. Then I will use topology to focus on the electronic organization in the core that should help in accurate X-ray experiments. These insights will be combined with energetic models and conceptual DFT for the explanation of macroscopic properties such as the compressibility [2] and the bandgap of solids [3]. Finally, connection between the bonding and the photoswitching activity of heteroarenes will be taken to the next level, proving that the chemical bond connection can be used as inverse design of new and more performant photoswitches [4].
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References :
[1] R. A. Boto, J. Contreras-García, J. Tierny, J.-P. Piquemal, "Interpretation of the reduced density gradient", Mol. Phys.,114, 1406 (2016).
[2] C. Lefebvre, G. Rubez, H. Khartabil, J.-C. Boisson, J. Contreras-García, E. Henon, "Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density" (to be submitted).
[3] J. Contreras-García, M. Marques, J.M. Menendez, J.M. Recio, "From ELF to Compressibility in Solids", Int. J. Mol. Sci.,16, 8151 (2015).
[4] J. Contreras-García, C. Cardenas, "On the chemical origin of bandgaps" (submitted).
[5] J. Calvo, C. Weston, J. Contreras-García, M. J. Fuchter, "Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design", J. Am. Chem. Soc., DOI: 10.1021/jacs.6b11626.