Oxazole (C3H3NO) is a 5-membered heterocyclic ring that is the basis of many drugs and biologically important molecules. Understanding how this molecule interacts with water is critical because these types of interactions are ultimately what allow its myriad of uses. The goal of this study was to calculate the lowest energy complexes of oxazole with water. Gaussian16 was used to calculate the optimized structures and vibrational frequencies at a variety of levels of theory and basis sets. Four structures were found across multiple levels of theory and basis sets. One structure depicts an O-H...N interaction, a second that depicts a C-H...O interaction, and two complexes characterized by double-acceptor, double-donor involving O-H...O and C-H...O interactions. Three additional structures were found in a minority of our calculations and were deemed to be of minimal importance. The structure with the O-H...N interaction was overwhelmingly found to be the lowest energy across all basis sets and levels of theory. Calculations to determine the energetic barriers to isomerization are underway. Our computational results will serve as a foundation for future matrix isolation FTIR studies to demonstrate the experimental structure of the oxazole water complex in a matrix. A discussion of our results and conclusions will be given in this poster.

Computational study of the oxazole water complex

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