Structural analysis

Summary

The aim of this course is to treat three of the major techniques for structural characterization of molecules: mass spectrometry, NMR, and X-ray techniques.  It is largely focused on the physical chemistry of how these techniques.

Content

Weeks 1-5: Mass Spectrometry (Prof. Rizzo) • Introduction to mass spectrometry
• Masses of elements and molecules
• Isotopes and isotope distributions

• Figures of merit: mass accuracy and resolution

• Mass spectrometry instrumentation: Ion sources, mass analyzers, and detectors 

• Tandem MS
• Ion mobility MS
• Combining MS with IR spectroscopy for molecular identification

Weeks 6-10: NMR (Prof. Emsley)

• Principles of nuclear magnetism

• Quantum description of magnetic resonance leading to the vector model

• Interactions defining the spectrum: chemical shifts, scalar, dipolar and quadrupolar couplings

• Time-domain spectroscopy by pulsed excitation: interaction with radiofrequency fields, coherence, precession, signal induction and the Fourier Tranform

• Relaxation and the return to equilibrium
• Polarization transfer
• Multi-dimensional correlation spectroscopy

Weeks (11-14): X-ray (Prof. Bostedt)
• Introduction to x-rays and x-ray sources • X-ray properties of the elements
• Diffraction and refraction
• Scattering and imaging
• X-ray spectroscopy