Advanced Structure Determination

Module code: CH7301

Structure determination is a process that uses analytical techniques to determine the three-dimensional atomic coordinates of a molecule or biomolecule. It utilises a variety of techniques, such as X-ray crystallography, NMR spectroscopy, electron microscopy and molecular modelling.

You may have come across the core principles of structure determination in your undergraduate studies. However, this module will allow you to explore structure determination in much greater detail. You'll explore a range of major spectroscopic techniques currently available to synthetic chemists, the analytical, structural and stereochemical information available from each, and their limitations. This will include techniques available based on correlation spectroscopy.

You'll also look at the magnetic properties of nuclei and electrons, summarise the main features of spectra (resonant frequencies, line intensities, lineshape) and describe the physical and chemical interactions that define these features.

A major focus within this module is the phenomenon of nuclear magnetic resonance or NMR. You'll look at complex NMR spectra, using appropriate 1D and 2D NMR experiments to simplify and assign them. You'll also predict and rationalise NMR spectra from inorganic and organic molecules. Additionally, you'll learn about the importance of variation of temperature in the study of time-dependent processes using NMR spectroscopy, evaluating the results of these to get data on equilibria and rates of reaction.