Lanthanum-mediated bond activation reactions of small hydrocarbon molecules, including alkenes, alkynes, and alkadienes, were carried out in a laser vaporization metal cluster beam source. Time-of-flight mass spectrometry and mass-analyzed threshold ionization (MATI) spectroscopy, in combination with quantum chemical and multi-dimensional Franck-Condon factor calculations, were utilized to identify the reaction products and investigate their geometries, electronic structures, and formation mechanisms. La-hydrocarbon association was only observed in the reaction of La with isoprene. C-H bond activation was observed in all reactions, hydrogen elimination was observed as the prominent reaction for the alkenes (2-butene, isobutene, 1-pentene, and 2-pentene), alkynes (1-butyne, 2-butyne, and 1-pentyne), and 1,4-pentadiene, and C-C bond activation was observed for the five-membered hydrocarbons (1-pentene, 2-pentene, 1-pentyne, isoprene, and 1,4-pentadiene). The La-hydrocarbon radicals formed in these reactions had lanthanacyclic structures in various sizes, and each of the La-hydrocarbon complexes had a doublet ground state with a 6s1 La-based electron configuration. Ionization removed the 6s electron, and the resultant ion was in a singlet state. Formations of dehydrogenated products were either through a concerted hydrogen elimination process or the dehydrogenation after ligand isomerization. The C-C bond activation proceeded through La-assisted hydrogen migration, followed by C-C bond cleavage, or vice versa.

The thesis aims at the study of conformation of a dimethyl tartrate molecule using the methods of vibrational optical activity (VOA), namely vibrational circular dichroism (VCD) and Raman optical activity (ROA). Based on the theoretical background of both VOA methods and current state of research of the studied molecule there was a sample of dimethyl tartrate dissolved in different solvents and its properties were measured using VCD and ROA spectrometers. In addition to the experiment, ab initio calculations were carried out in order to compare calculated and experimental spectra. Based on the comparison, the possible conformations present in water solution of the studied molecule are described in detail.

Turbulent phenomena are found in both natural (e.g. the Earth's oceans, the Sun's corona) and artificial (e.g. flows through pipes, the plasma in a tokamak device) settings; evidence suggests that turbulence is usually the normal behaviour in most cases. Turbulence has been studied extensively for more than a century, but a complete and consistent theoretical description of it has not yet been proposed. It is in this context that the motion of particles under the influence of turbulent fields is studied in this work, with direct numerical simulations. The thesis is structured in three main parts. The first part describes the tools that are used. Methods of integrating particle trajectories are presented, together with a discussion of the properties that these methods should have. The simulation of magnetohydrodynamic (MHD) turbulence is discussed, while also introducing fundamental concepts of fluid turbulence. Particle trajectory integration requires information that is not readily available from simulations of turbulent flows, so the interpolation methods needed to adapt the fluid simulation results are constructed as well. The second part is dedicated to the study of two MHD problems. Simulations of Kolmogorov flow in incompressible MHD are presented and discussed, and also simulations of the dynamo effect in compressible MHD. These two scenarios are chosen because large scale structures are formed spontaneously by the turbulent flow, and there is an interest in studying particle transport in the presence of structures. Studies of particle transport are discussed in the third part. The properties of the overall approach are first analyzed in detail, for stationary predefined fields. Focus is placed on the qualitative properties of the different methods presented. Charged article transport in frozen turbulent fields is then studied. Results concerning transport of particles in fully developed, time-evolving, turbulent fields are presented in the final chapter.<p><p><p>\ / Doctorat en Sciences / info:eu-repo/semantics/nonPublished