Structural analysis
CH-314 / 4 credits
Teacher(s): Bostedt Christoph, Boyarkine Oleg, Emsley David Lyndon
Language: English
Summary
The aim of this course is to treat three of the major techniques for structural characterization of molecules used in chemistry and chemical engineering: mass spectrometry, NMR, and X-ray techniques.
Content
Weeks 1-5: Mass Spectrometry (Prof. Boyarkine)
- 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
Keywords
Spectroscopy; Mass Spectrometry; Magnetic Resonance; NMR; X-Rays; Diffraction; Strucutre; Chemical Analysis;
Learning Outcomes
By the end of the course, the student must be able to:
- Compute the exact masses of molecules in their various ionic forms
- Use mass spectra of molecules to determine their atomic composition
- Work out / Determine the best choice of ion source and mass analyzer to solve a particular problem
- Analyze tandem mass spectra to determine the parent ion mass
- Describe the characteristic x-ray properties of the elements
- Work out / Determine a crystal structure from a diffraction pattern
- Analyze the atomic composition of a compound from its x-ray spectrum
- Explain the fundamental principles of Magnetic Resonance
- Interpret an NMR spectrum in terms of the interactions involved
- Describe the elements of a pulsed Fourier transform NMR experiment
- Design a strategy for analysis of molecular structure or dynamics by NMR
Transversal skills
- Access and evaluate appropriate sources of information.
- Set objectives and design an action plan to reach those objectives.
Assessment methods
Graded exercises during the semester. Written final examination.
In the programs
- Semester: Fall
- Exam form: Written (winter session)
- Subject examined: Structural analysis
- Courses: 3 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: mandatory
- Semester: Fall
- Exam form: Written (winter session)
- Subject examined: Structural analysis
- Courses: 3 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: mandatory
- Semester: Fall
- Exam form: Written (winter session)
- Subject examined: Structural analysis
- Courses: 3 Hour(s) per week x 14 weeks
- Exercises: 1 Hour(s) per week x 14 weeks
- Type: mandatory