Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

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December 2020 | February 2021


Home > Teams > Theoretical and Computational Photochemistry (PTC) > Research projects > Carbomers

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