The intersection of nuclear magnetic resonance and quantum chemistry

The chemical shielding is the most familiar and universal parameter in the field of nuclear magnetic resonance (NMR). It may be calculated or measured experimentally; it may be studied by gas phase, liquid phase, or solid phase NMR, as well as by quantum mechanical methods. This chapter will introduce NMR both from a theoretical and an experimental standpoint, and quantum theory. The following three chapters will use quantum chemistry to briefly discuss cavitation, dispersion and repulsion energies in a polarizable continuum model, time-dependent density functional theory in a polarizable continuum model, and histidine pKa calculation for CuA. The last three chapters of this dissertation will discuss NMR chemical shielding and shifts: gas phase C NMR experiments and quantum mechanical calculation for small molecules, C solid phase NMR experiments for defining the crystalline states of aspartic acid, and liquid phase H NMR experiments on retinoic acid isomerization.