In this award, funded by the Chemical Measurement and Imaging Program of the Division of Chemistry, Professor Dybowski and his students from the University of Delaware will refine methods for calculation of NMR parameters of compounds of heavy metals such as lead, mercury, and thallium, all spin-½ nuclei using ZORA-DFT calculations on models that mimic the local environment of solid compounds, as well as measure these parameters for materials that represent various chemical environments. These heavy metals are essential to technologies as diverse as car batteries, semiconducting devices, and high-temperature superconductors, and the means to identify the chemical structure, such as NMR, provide information on them.
An integral part of analysis with NMR is the use of sophisticated computational methods to infer the electronic structure (the basis of the chemistry), particularly from proton and carbon NMR spectra. The connection of the NMR spectroscopy of heavy metals such as lead, mercury, and thallium to the electronic state, although theoretically understood, is much less well developed. The proposed calculations require one to deal with large numbers of electrons and the electrons must be treated as relativistic particles - tasks that tax even the ability of modern computers. Graduate and postdoctoral students who work on these tasks will be developing the next stage of analysis with NMR spectroscopy, a skill that will allow them to widen the use of NMR spectroscopy to problems of materials science underlying much of modern technology.
