From naked molecules to supramolecular architectures: a gas-phase approach to non-covalent interactions
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This project focus on the application of advanced mass spectrometry and laser pumped IR spectroscopy to the study of charged supramolecular adducts and single molecules in the gas phase. The experimental investigation will be supported by theoretical calculations performed at the DFT, QM or MD level of theory depending on system requirements. Main topic is the fundamental question concerning the nature and the strength of the non-covalent interactions responsible of the actual conformation of free charged molecules and of supramolecular organization within ionic clusters. As chemists believe in structure-reactivity relationships, knowing the structure of single molecules and adducts is the first, most important step in the elucidation of their chemical behavior. Investigation of these topics in the gas phase offer an exclusive, ¿intimate¿ view of the non-covalent interactions involved, without any interference by environmental factors, whose role in condensed phase can affect the intrinsic behavior of the system. Because of their ubiquitous nature, the effect of environmental factors is difficult to evaluate in condensed phase, but it clearly emerges from the comparison of gas-phase experiments on the same system.
Studying non-covalent interactions is of paramount importance in view of their involvement in several applied sciences (e.g. biochemistry, catalysis, separation sciences, sensors, chemical logic gates, molecular machines, nanomaterials, drugs design, and many others), as well as in fundamental questions of chemical knowledge (theoretical and computational chemistry).
The present project is aimed to investigate:
1) Protonated 5-Hydroxymethylfurfural (mutagenic derivative of a common food contaminant) and its adducts with selected amino acids.
2) The alkaline metal cation affinity of quercetin, a natural dye potentially useful as Li+ trapper in ecofriendly batteries.
3) The capability of cucurbituril to analytically discriminate epimers of aminosugars.