Fernando Torres Hernandez
ISMO, post-doc SYSIPHE
The subtle interplay of non-covalent interactions (NCIs) is crucial in determining the structure and function of proteins, DNA, and biomolecules in general. NCIs govern conformational preferences and play an important role in numerous chemical processes, including molecular aggregation, which largely depends on hydrogen bonding and complemented by weaker secondary interactions.
This work presents the study of the conformational landscape and non-covalent interactions in molecular aggregates derived from alcohols, thiols, and amines, combining advanced spectroscopic techniques with high-level DFT calculations. One- and two-color resonance-enhanced multiphoton ionization (REMPI) spectroscopy were employed, followed by IR–UV double-resonance (IDIR) spectroscopy to extract structural information on the isolated molecules and their aggregates in the gas phase, providing experimental and theoretical insight into how different functional groups influence aggregation through non-covalent interactions.