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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Understanding the microhydration of protonated pharmaceutical building blocks is crucial for drug design and stability.
  • Oxazole (Ox) is a key heterocyclic compound found in various pharmaceuticals.
  • Initial solvation structures dictate the behavior and properties of protonated molecules.

Purpose of the Study:

  • To determine the initial microhydration structures of protonated oxazole (H+Ox) using water (W) clusters.
  • To investigate the role of hydrogen bonding and proton transfer in the solvation process.
  • To elucidate the influence of cluster size on the hydration structure and stability.

Main Methods:

  • Infrared photodissociation (IRPD) spectroscopy was employed to probe the vibrational modes of the hydrated clusters.
  • Quantum chemical calculations using B3LYP-D3/aug-cc-pVTZ functional provided theoretical support and structural assignments.
  • Protonation of oxazole was achieved via chemical ionization in a hydrogen plasma.

Main Results:

  • For small water clusters (n=1-3), hydration occurs via hydrogen-bonded water clusters attached to the acidic NH group of H+Ox.
  • A strong NH···O hydrogen bond and cooperativity effects stabilize these structures, contrasting with hydrophobic ligand solvation.
  • At n=4, proton-transferred structures (Ox-H+W) become competitive due to solvation energy differences, suggesting potential barrierless proton transfer.

Conclusions:

  • The study elucidates the distinct microhydration mechanism of protonated oxazole, driven by hydrophilic interactions.
  • The strength of the ionic hydrogen bond increases with hydration due to rising proton affinity of the water cluster.
  • Evidence suggests the onset of intracluster proton transfer at higher hydration levels, though not definitively proven for n=4.