Rotational spectroscopy as a powerful chemical tool in the study of bioactive molecules
- Autores: Otger Crehuet i Viladelbosch
- Directores de la Tesis: Emilio José Cocinero Pérez (dir. tes.), Francisco José Basterrechea Elguezabal (codir. tes.)
- Lectura: En la Universidad del País Vasco - Euskal Herriko Unibertsitatea ( España ) en 2025
- Idioma: inglés
- Programa de doctorado: Programa de Doctorado en Láseres y Aplicaciones en Química (Quimiláser) por la Universidad del País Vasco/Euskal Herriko Unibertsitatea
- Materias:
- Enlaces
- Tesis en acceso abierto en: ADDI
- Resumen
This Ph.D. thesis applies high-resolution rotational spectroscopy to determine the gas-phase structures of bioactive molecules, free from solvent effects. Using MB-FTMW and CP-FTMW spectrometers alongside quantum chemical calculations, the work explores the conformational landscapes, non-covalent interactions, and hyperfine structures of three molecules: - DEET, a common insect repellent, revealing multiple conformers and ¹⁴N hyperfine splittings.
- Picaridin, a modern, flexible, and chiral repellent, showing conformational diversity and hydrogen-bonding patterns.
- Indole-3-carbinol (I3C), a natural chemopreventive agent, studied in its isolated and microsolvated forms.
The thesis also includes improvements to the CP-FTMW spectrometer and emphasizes the role of rotational spectroscopy in benchmarking theoretical models and understanding molecular recognition at the structural level.
