Study of the formation and of the structural, energetic, and dynamic properties of supramolecular assemblies based on oligomers complexed in cyclodextrin tubules and silver clusters in DNA

The subject of our theoretically oriented Ph. D. thesis focusses on two types of supramolecular assemblies combining organic and inorganic materials: the first concerns complexes formed by organic molecules of various sizes and tubules formed by macrocycles, the second being a DNA type matrix allowing the formation of clusters of a few metallic atoms. Those supramolecular systems are hence a small reflection of the vast diversity of chemistry in general, at the crossroads of inorganic, organic and bio-chemistry. In the first case, host molecules are cyclodextrins (CDs) assembled in tubules. The latter can accommodate various types of guest organic molecules, but more specifically, in the scope of our work, diphenylpolyenes, styrene monomers, as well as polystyrene chains. In the second case, the subject systems are nucleotide strands complexing silver atoms, in the ionic, and then neutral state. The general goal of our work consists in the elucidation of structural, energetic, and dynamic properties of those complexes, with the help of « classical » theoretical methods.