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|Material Type:||Thesis/dissertation, Numeric data|
|Document Type:||Computer File|
|All Authors / Contributors:||
Jean-Christophe Gillet; Charles Desfrançois; Université Paris 13.
|Notes:||Titre provenant de l'écran-titre.|
|Description:||1 disque optique (CD-ROM) : coul. ; 12 cm.|
|Details:||Configuration requise : PC multimedia ; lecteur de ceÌdeÌrom.|
|Responsibility:||Jean-Christophe Gillet ; sous la dir. de Chrales Desfrançois.|
This manuscript presents a study of gas phase biomolecular systems obtained through the coupling of infrared spectroscopy and mass spectrometry. In the first part, we investigate cold neutral polar molecular systems using a technique that combines dipole-bound anion formation by Rydberg electron transfer and infrared spectroscopy, using a technique that combines dipole-bound anion formation by Rydberg electron transfer and infrared spectroscopy, using a home-made OPO laser. We obtain well-resolved IR spectra directly comparable to ab initio calculations. In a second part, we consider infrared spectroscopy of ions produced by electroscopy of ions produced by electrospray (ESI) and mass-selected in a quadrupole trap. We use infrared multiphoton dissociation (IRMPD) induced by the radiation issued from the free electron laseer CLIO. The studied systems are sequences of telomeres present at ends of chromosomes, small peptides as well as the 1-28 bêta-amyloid peptide involved in Alzheimer's disease. This experiment has less resolution than the first one but the experiments are conducted at the biologically-relevant temperature. The interpretation is then conducted with the help of structure calculations at the DFT level of theory and through quantum molecular dynamics. In the third part, we have established transferable local scaling factors provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels in order to improve interpretation of infrared spectra.