Weak, non-covalent interactions are key tools employed in supramolecular chemistry to handle molecular recognition and self-assembly processes for the design and synthesis of novel structures such as molecular capsules, cages, flasks and containers. By mimicking the active sites and pockets of enzymes, capsular assemblies are able to isolate suitable guest molecules from the surrounding media and promote chemical reactions in a controlled fashion. Supramolecular chemistry is conveniently moving towards the aqueous domain in order to involve biochemistry or stimulate new paths in green chemistry related areas. The dramatic differences between the bulk water and the inner space within a molecular container provide the thermodynamic drive to guest complexation which, in this peculiar solvent, cannot be induced only by structural complementarity/fitting between host and guest. Consequently, the determination of thermodynamic parameters and forces driving molecular recognition processes and/or the formation of self-assembled capsular entities in water is a crucial step for the rational design of efficient supramolecular containers.<br/>Our recent work on the molecular recognition of charged guests by clusters, calixarene receptors bearing sulphonato or ammonium functionalities as well as on the formation of anion-templated capsules and compartments or host-guest based supra-amphiphiles and aggregates in aqueous solution will be presented. A combination of different techniques, such as NMR, UV-vis and isothermal titration calorimetry (ITC) allowed for the deconvolution of the host-guest equilibria and the determination of the species forming in solution. In particular, ITC data allowed for splitting the Gibbs free energy term into the ΔH° and ΔS° components thus unveiling the driving forces for both guest recognition and self-assembly phenomena. Results suggest new strategies towards the construction of guest-templated molecular containers which may be employed as nano-shuttles for drug-delivery or reaction nano-chambers in highly competitive media like water.

Solution thermodynamics of guest-templated capsules and aggregates

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.