Spectroscopic studies and computational modelling of Sb(III) anion recognition receptors utilizing secondary bonding interactions, and evaluation of solution binding constants of other host-guest systems involving hydrogen and halogen bonding

The supramolecular chemistry involves the interactions of between molecules, which can also be referred to as the host-guest interactions. The host-guest interactions occur through non-covalent interactions, such as hydrogen bonding, halogen bonding, or other secondary bonding interactions (SBIs) involving heavy main group elements. Among these interactions, hydrogen bonding, halogen bonding, and pnictogen bonding are focused on in the studies of this dissertation. The strength of these interactions in a supramolecular system decides the outcome and potential applications of the system. The binding energetics can be determined experimentally using methods like spectroscopic titrations or isothermal titration calorimetry. Developing a way to collect data in a reproductive way will help to extract the binding energetics more accurately, thus help to decide whether the supramolecular system can be applied to other aspects such as crystal engineering design and catalysis or not. A generic method of automated spectroscopic titrations was established for the projects in this dissertation. The collected data were fitted using written R scripts to determine which equilibria exist in the solution, and binding constants are extracted after the fitting. The automated system has proven to collect data with less errors upon addition of the substrates and is convenient to use. With this method, more data points can be collected than the traditional manual titration method, and the collected data are more reproducible among trials. The statistical aid of data fitting is also essential in determination of the binding constants and understanding the multi-equilibria processes in the solution phase for all the host-guest chemistry projects in this dissertation.

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