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octobre 2020 :

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Accueil > Equipes > Photochimie théorique et computationnelle (PTC) > Projets de Recherche > Carbomères

Electronic properties of carbomers

Jean-Louis Heully ; collaboration : R. Chauvin, C. Lepetit, M. Gicquel (LCC, Toulouse)

Remi Chauvin and his group (LCC, Toulouse) have established synthetic methodologies to create new molecules by inserting C-C units in the bonds of a starting molecule. This type of new molecules raises many questions, regarding stability or symmetry. Does it improve the polarizability and hyperpolarizability ? Does is exalt aromaticity or antiaromaticity ?

Theory is very powerful in bringing answers to these questions, especially when synthesis remains very challenging. We have thus embarked on a systematic study of carbomers, starting by replacing the NO2 substituent with NC4O2 : this results in a strong increase in the hyperpolarizability of the carbomers. We then studied the carbomeric derivatives of annulenes CnHn (n=1-8). We have shown that the symmetry was maintained and that there was a 1-to-1 correspondence for aromatic (4n+2) molecules. By comparison, we have shown that DFT (PW91) was providing satisfactory geometries and aromaticity indices.

This project has led to 5 publications.

Chem. Mater. 2002, 14, 3332 link

New J. Chem. 2007, 31, 1918 link

J. Phys. Chem. A 2007, 111, 136 link

Phys. Chem. Chem. Phys. 2008, 10, 3578 link

J. Phys. Chem. A 2008, 112, 13203 link