A theoretical and experimental investigation into the structure and dynamics of ethanol in the liquid state

The phenomenon of hydrogen bonding has been recognized in chemistry for some time and has been studied by a variety of methods including infrared, microwave, x-ray and neutron diffraction and nuclear magnetic resonance. While gas-phase studies of molecules are easily controlled to limit the amount of hydrogen bonding and solid state studies are comparatively static, liquid phase studies of hydrogen bonding have proven especially challenging due to the dynamic nature of liquids.; Theoretical calculations have provided invaluable insight into the microscopic structure of liquids including hydrogen-bonded systems. Advancements in computing capabilities and improved methods of modeling the electronic structure of molecular systems have provided detailed structural models for interpreting experimental data.; In the present thesis I employ a novel method for studying liquids. Using a combination of theoretical calculations and NMR experiments, we are able to obtain the deuterium quadrupole coupling parameter for neat liquids and binary solutions as a function of temperature and concentration. The work reported here applies this recently developed combination of experimental NMR and theoretical methods to the accurate measurement of rotational correlation times. These data along with bulk viscosity data provide information about the size of hydrogen-bonded clusters. Much of this dissertation reports on the investigation of ethanol as a neat liquid and in binary solutions.