Abstract: Understanding the fundamental interactions that influence molecular recognition is essential for advancing applications in drug design, sensing, and materials chemistry. This dissertation uses cryogenic ion vibrational spectroscopy (CIVS) to investigate noncovalent interactions in anion-receptor complexes by studying mass-selected gas-phase ions at cryogenic temperatures, eliminating complexities due to solvation effects. Studies of several calix[4]pyrrole receptors bound to either a halide or polyatomic anion reveal that the NH stretching features serve as sensitive probes of the hydrogen bonding strength between ion and receptor. Comparison with quantum chemical calculations yields insight into the binding motif of the guest ion and the structural changes of the receptor upon anion binding. This work also demonstrates CIVS as a powerful tool for unambiguous identification of biomarkers, successfully distinguishing constitutional isomers that would be indistinguishable by mass spectrometry alone.
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