PhD Defense: Theoretical characterization of new dynamic bonds for responsive materials and their optical properties

PhD Program

Speaker

by Maialen Galdeano Fraile

When

2023/06/16
10:30

Place

Chemistry Faculty UPV/EHU, Donostia / San Sebastián

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Supervisors: Jon Mattin Matxain Beraza (UPV/EHU, DIPC) and Fernando Ruipérez Cillán (UPV/EHU, POLYMAT)

In this thesis, different types of dynamic cross-links such as those based on FLP-linker and the metal-ligand interactions have been investigated. Such dynamic bonds may be incorporated into polymeric materials, and provide them properties such as self-healing capacity. In addition to this, the photophysical properties of the metal-ligand complexes have also been studied, to search the possibility of designing materials with both self-healing and optical properties. Concretely, in this work a detailed characterization of the interaction energies and analysis have been performed, by means of Density Functional Theory (DFT). In addition to this, absorption and emission properties have been fully characterized by means of linear-response Time Dependent Density Functional Theory (TDDFT). The obtained results have helped in the rationalization of these interactions and have provided new paths to design novel cross-linkers for self-healing applications.