Modeling the 13C chemical shift tensors of organic single crystals by density field theory

CHED 1008

Jessica C. Johnston, johnstonjc@washjeff.edu and Robbie J. Iuliucci, riuliucci@washjeff.edu. Department of Chemistry, Washington & Jefferson College, 60 South Lincoln Street, Washington, PA 15301
This research focused on calculating the chemical shift tensors in organic single crystals by means of density field theory. In particular, a recently developed density field theory, Keal-Tozer method, was used to calculate chemical shielding, and was compared to the more traditional B3LYP method. Basis sets of multiple sizes were used to determine if a particular basis set in conjunction with a density field theory yielded more accurate results. Using molecules which have widely known chemical shift tensors and accurate structures from neutron diffraction, the task of comparing density functional theory methods became simple. More density field theory methods are being created with the intended ability to yield more accurate chemical shift predictions. This research is being continued using NMR-CASTEP method, which already seems to have promising results for aromatic crystals.