Theoretical and Experimental Studies in Nuclear Magnetic Resonance

Nuclear magnetic resonance (NMR) is a tool used to probe the physical and chemical environments of specific atoms in molecules. This research explored small molecule analogues to biological materials to determine NMR parameters using ab initio computations, comparing the results with solid-state NMR measurements. Models, such as dimethyl phosphate (DMP) for oligonucleotides or CuCl for the active site of the protein azurin, represented computationally unwieldy macromolecules. 31P chemical shielding tensors were calculated for DMP as a function of torsion angles, as well as for the phosphate salts, ammonium dihydrogen phosphate (ADHP), diammonium hydrogen phosphate, and magnesium dihydrogen phosphate. The computational DMP work indicated a problem with the current standard 31P reference of 85% H3PO4(aq.). Comparison of the calculations and experimental spectra for the phosphate salts indicated ADHP might be a preferable alternative as a solid state NMR reference for 31P. Experimental work included magic angle spinning experiments on powder samples using the UNL chemistry department’s Bruker Avance 600 MHz NMR to collect data to determine chemical shielding anisotropies. For the quadrupolar nuclei of copper and scandium, the electric field gradient was calculated in diatomic univalent metal halides, allowing determination of the minimal level of theory necessary to compute NMR parameters for these nuclei.

Forty-eighth Annual Report of the Agricultural Experiment Station of Nebraska, February 1, 1935

This report differs from previous reports in two respects: it covers experimental work up to January 1, 1935, and it includes brief abstracts of publications since the last report. Previously most of the report dealt with work done before the end of the fiscal year; that is, work done between June 30 and January 1 was not reported until over a year later, for the most part. The present report corrects that defect, and in addition the abstracts of publications will make the report useful as a reference guide to published matter. The projects are discussed under subject headings and in addition to the abstracts, brief reports of progress in projects under way are included. Complete data for these projects are not included; rather an attempt has been made to show how far the work has gone and to indicate some of the directions or trends of the work. The drouth of the past summer reduced yields severely. As a result the collection of significant data on yields was almost impossible. A few of the Experiment Station workers have ben loaned to federal projects. Despite these handicaps many projects have been advanced and many have been completed.