Professor Farrar is supported by a grant from the Experimental Physical Chemistry Program for nuclear magnetic resonance (NMR) relaxation studies to determine bond distances, chemical shift tensors, and quadrupole coupling tensors of molecules in solution. The molecular structure and dynamics of molecular systems with three-fold axis symmetry or higher will be studied as a function of pH, solvent, concentration, and temperature. These experimental results will be compared with ab initio calculations of chemical shift tensors and electric field gradient tensors at the nuclei. X-ray and neutron diffraction experiments as well as solid state NMR experiments will complement the solution studies. %%% Nuclear magnetic resonance studies of molecules in solution will allow the determination of properties such as bond lengths, and the tensor quantities which are related to the electron distribution in the immediate vicinity of the nucleus. The comparison of these properties with solid state and theoretical calculations will provide a measure of the effects of intermolecular interactions on these properties in solution.
