U.S.-Argentina Cooperative Research: Modeling 13C and 15N Chemical Shifts in Crystalline Systems

University Of Utah, Salt Lake City UT

Investigators

Abstract

This US-Argentina award funded by the Division of International Programs and the Division of Chemistry provides support for Dr. Julio C. Facelli of the University of Utah to work with Dr. Marta Ferraro at the Universidad de Buenos Aires in Argentina. They will focus on modeling 13C and 15N chemical shifts in periodic systems, such as crystals, with particular emphasis on including intermolecular effects. This project will accelerate an ongoing collaboration between the two research groups in developing computational tools to model the intermolecular effects observed on nuclear magnetic resonance (NMR) chemical shieldings in crystalline systems. The Utah group has expertise in measuring, analyzing and calculating NMR chemical shifts tensors. The group in Argentina has substantial theoretical and programming expertise in calculating chemical shifts. Combined resources between the two groups will speed up the process of developing the necessary software to take full advantage of the vast solid state NMR data that are available. The results are applicable to a wide range of organic, biological macromolecular and inorganic materials, such as polymers and pharmaceutical chemicals.