2 resultados para Alkali halides
em DigitalCommons@University of Nebraska - Lincoln
Resumo:
The agricultural lands of this country are its greatest natural resource. History points out that nations with vast areas of good farm land are most likely to prosper and survive over long periods of time. Local communities, too, prosper and flourish in proportion to the productiveness of the surrounding land. Schools, social life, and business develop best in areas where the land is productive and properly managed and conserved. Nebraska, in common with other states, has suffered by the depletion of soil fertility. The reduction in acres in legumes and grasses, and the deplation of the organic matter in the surface soils, has likewise had its effect on the run-off of precipitation, soil blowing, and damage from drouth. In order to know what elements of fertility may become deficient and how soil fertility may be restored and maintained, we should understand the composition, character, and management of soils. In the following pages, some fundamentals of soil feritlity are given, followed later by a discussion of practical soil-management practices.
Resumo:
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.