PhD defence
PhD Defence by Sahar Hafizi Yazdabadi
The existence of any liquid or solid around us is due to intermolecular interactions. These interactions not only determine the physical and chemical properties of matter but can also be used as a tool for predicting behaviour or designing new materials with desired properties. The study of intermolecular interactions is crucial for understanding molecular association and recognition mechanisms.
Bifunctional molecules are of high importance, as they serve as a step toward studying molecular recognition and association in multifunctional molecules such as proteins and nucleic acids.
This dissertation aims to explore hydrogen bonding as a key class of intermolecular interactions by using matrix isolation infrared spectroscopy and systematic conformational exploration, combined with high-level quantum computations. Monoethanolamine and ethylene glycol, two bifunctional molecules with several industrial applications, are studied in the context of self-association and microhydration processes, introducing large-amplitude librational modes as a direct spectroscopic probe for non-covalent interactions.
Another part of this thesis investigates van der Waals complexes formed from amines, alcohols, and monoethanolamine with CO2. The findings report that the magnitude of the lift in the doubly degenerate bending mode of CO2 after complexation can provide direct information about weak van der Waals interactions in these systems.
In summary, the findings of this thesis contribute to a deeper understanding of molecular association and recognition mechanisms in larger and multifunctional molecules.
Principal supervisor: Karen Feilberg
Co-supervisor: Esben Thormann
Co-supervisor: René Wugt Larsen
Examiners:
Professor Matthew S. Johnson, University of Copenhagen
Research Scientist Martin Andersson, KFUPM
Senior Researcher Ali Akbar Eftekhari, DTU Sustain
Chairperson at defence:
Reza Hajiabadi