Computational Chemistry

Theory Project: Theoretical characterization of the reaction mechanism to synthesize cyclic and linear polyethers

Polyethers are obtained from the polymerization of epoxides. Linear chains of different molecular weights are typically obtained, but under certain conditions cyclic polyethers with a very small variation in molecular weights are obtained. Specifically, high amounts of rings of 5-6 monomer units are prefferably obtained in solution. In these reactions, the catalyst B(C6F5)3 is used to generate cyclic polymers. However, instead of Lewis acids, Lewis bases are also capable to catalyze this process, depending on the epoxide.

The objective of this work is at studying by means of computational chemistry the reaction mechanisms that give rise to cyclic or linear polyethers. This work will help in the understanding of the polymerization process and therefore in the optimization of the monomer/catalyst experimental set up for future studies.

Experience with DFT calculations is preferable but not required.

Supervisor: Jon Mattin Matxain and Fabienne Barroso
Faculty of Chemistry, UPV/EHU, Donostia-San Sebastian