Calculating nuclear magnetic resonance chemical shifts in solvated systems

Abstract

Calculated NMR chemical shifts can be a valuable resource for peak assignments as well as structure determination. Chemical shifts are extremely sensitive to the chemical environment surrounding the nucleus of interest and can be used to deduce precise intramolecular and intermolecular structural information. However, the chemical shift is also very sensitive to solvent effects, conformational and rovibrational averaging, and relativistic effects. All of these effects must be taken into account when calculating magnetic shielding and chemical shift. Here, we review the current state of NMR chemical shift and shielding calculations for solvated systems. Dr. Leah B. Casabianca received her PhD in Physical Chemistry in 2008 working with Prof. Angel C. de Dios at Georgetown University. She then did a postdoctoral fellowship at the University of Illinois at Chicago with Prof. Yoshitaka Ishii working on solid-state NMR of materials and one at the Weizmann Institute of Science with Prof. Lucio Frydman working on Dynamic Nuclear Polarization of rare nuclei. She joined the faculty at Clemson University in 2014. Her work involves developing NMR methods for characterization of molecules interacting with the surface of nanoparticles. Dr. Casabianca was the recipient of an NSF CAREER Award in 2018.