RUI: Measuring and Modeling the Chemical Shift Anisotropy in Materials

Washington And Jefferson College, Washington PA

Investigators

Abstract

This award, funded by the Chemical Structure, Dynamics and Mechanisms Program of the Division of Chemistry and co-funded by the Office of International Science and Engineering, supports Professor Iuliucci from Washington and Jefferson College to use nuclear magnetic resonance spectroscopy to better characterize novel materials. The development of new materials continues to improve our daily lives, and it is often at the molecular-level that one finds the most important behavior of these materials. Increasingly, scientists produce novel materials for which it is not possible to obtain structures utilizing traditional diffraction methods. Solid-state nuclear magnetic resonance (NMR) has become a premier tool for structure determination in these cases. The chemical shift, a property describing the electronic environment of molecules, is a key feature of NMR spectroscopy. By measuring and modeling the chemical shift anisotropy, NMR spectroscopy becomes a more powerful tool in explaining the structure of materials. Professor Iuliucci will be exploring the relationship between complex quantum mechanical calculations and chemical-shift anisotropy measurements. With the use of a database of experimental chemical-shift anisotropy measurements, calculations of the shift can be calibrated enabling a precise knowledge of the relationship between molecular structure and the NMR spectrum. The creation of new experimental databases of accurate anisotropy measurements is necessary to expand this structure-shift relationship to functional materials. This research thus aims to make solid-state NMR an accessible and realiable tool for analysis, allowing scientists to develop new materials with predictable properties and applications. A key focus of this endeavor is the training of students for careers in the physical sciences. Research experience augments the undergraduate's education and exposes the student to cutting-edge scientific areas of study. While most work will be conducted at Washington and Jefferson College, a primarily undergraduate institution, students will also have the opportunity to use top-notch resources through collaborations with research institutions (high-field NMR at Pennsylvania State University, computer clusters at the University of Utah, and micro-scale NMR probes at Radboud University Nijmegen, the Netherlands). Such experiences will enhance the undergraduate's education, allowing them to participate in the international scientific community.