Calculation of Magnetic Properties of Paramagnetic Molecules
Pritchard, Benjamin P.
MetadataShow full item record
While calculation of nuclear magnetic resonance (NMR) parameters and spectra are routinely done for diamagnetic organic compounds, calculation of paramagnetic NMR (PNMR), in particular for compounds containing heavy elements, is at the forefront of computational chemistry. Such calculations are often difficult, due to a variety of issues, including computational cost and extensive relativistic effects that require expensive calculations. This thesis outlines the use of DFT in the calculation of NMR and electron paramagnetic resonance (EPR) parameters of such compounds, including analysis of the role of relativistic effects and DFT delocalization error on selected heavy-metal complexes. Methods and code to generate PNMR shifts from calculated EPR data, and new analytical tools, such as tools to analyze EPR parameters based on localized orbitals and current density, are also discussed. An approach for analyzing spin and magnetization densities from multi-determinant wavefunction calculations is also outlined.