International Collaboration in Chemistry: CH--O H-bonds as Structural Elements for Synthesis and Catalysis

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In this International Collaboration in Chemistry (ICC) project supported by the Chemical Structure, Dynamics and Mechanisms Program of the Division of Chemistry, Professor Steve Scheiner and his research group at Utah State University will conduct quantum mechanical calculations to explore the influence of C-H--O hydrogen bonding on the secondary structure of low molecular weight unnatural foldamers. The research group of the collaborating partner, Professor Martin Smith of Oxford University will synthesize the same foldamer species studied theoretically by the Scheiner group, and characterize their structure and conformations using nuclear magnetic resonance spectroscopy (NMR). The United Kingdom funding agency, the Engineering and Physical Sciences Research Council (EPSRC), will support the work of the Professor Smith. The collaborative interactions of the Scheiner and Smith groups will enable an iterative cycle of synthesis and computation, whose goal is the deconvolution of the non-covalent interactions that direct conformational ordering. Initial efforts will focus on amino acids containing alpha-fluoro and aryl triflouromethyl functional groups. The computational component will utilize natural bond orbital (NBO) and atoms in molecules (AIM) treatments. This project has the potential to make a significant impact across a number of disparate fields in both organic and theoretical chemistry. This collaboration will represent the union of these two fields in the belief that a fundamental understanding of hydrogen-bonding, and the ability to manipulate this phenomenon as a tool is essential in the design of catalysts with enzyme-like reactivity and selectivity. The international collaboration will provide an excellent opportunity for the exchange and transfer of knowledge between synthetic and theoretical groups, providing valuable education and training opportunities for the postdoctoral researchers involved in the project. The computer equipment to be acquired for Utah State will be made available to graduate and undergraduate students enrolled in an introductory computational chemistry course developed by Prof. Scheiner. In addition, teachers from local high schools and faculty and students from Weber State University (a primarily undergraduate institution), will be enlisted to participate in this project during summers, providing both groups some experience with PhD level research.