Nuclear Magnetic Resonance Spectroscopy (NMR) – Theory and Applications

Syllabus

1. Introducing NMR spectroscopy
   1. NMR spectroscopy – early days
   2. NMR spectroscopy applications
   3. Basic NMR principles

2. NMR – Chemical shift
   1. Shielding constants
   2. Shielding, de-shielding and chemical shift
   3. The δ scale
   4. Inductive effects
   5. Magnetic anisotropy

3. NMR – J coupling
   1. Chemical equivalence of nuclei and molecular symmetry
   2. First order coupling between chemically equivalent nuclei
   3. Two bond coupling (geminal)
   4. Three-bond coupling (vicinal)
   5. Long range coupling (W)

4. Heteronuclear NMR spectroscopy
   1. Basic principles, sensitivity, natural abundance
   2. ¹³C NMR spectroscopy, INEPT, DEPT pulse sequences
   3. ¹³C NMR chemical shifts
   4. ¹³Ρ NMR spectroscopy

5. Two-dimensional NMR Homonuclear correlation
   1. Spin-spin coupling
   2. Dipole-dipole interaction (Nuclear Overhauser Enhancement)
   3. ¹H-¹H COSY, ¹H-¹H NOESY 2D NMR

6. Two-dimensional NMR δύο διαστάσεων-Heteronuclear correlation
7. Direct correlations of ¹H-¹³C, ¹³Ρ, ¹⁵Ν (HSQC experiment)
8. Long range correlations ¹H-¹³C (HMBC experiment)

7. NMR spectroscopy of less common nuclei
   1. NMR of Spin ½ nuclei
   2. Quadrupolar NMR

8. Proteins and BioNMR
   1. 3D structure of proteins by ΝΜR
   2. Molecular interactions, ligand binding and kinetics

9. Solid state NMR
   1. High resolution-Magic Angle Spinning (HR-MAS) NMR
   2. Cross Polarization- Magic Angle Spinning (CP-MAS) NMR

10. Lab course
    1. Sample preparation
    2. NMR processing software, Topspin
    3. NMR database searching
    4. Processing of 1D and 2D NMR spectra
    5. NMR spectrum integration – Quantitative analysis

Learning Outcomes

The learning outcome of this course is understanding the basic theoretical principals of Nuclear Magnetic Resonance (NMR) spectroscopy and its applications in chemistry and related scientific fields. The specific knowledge, skills and competences acquired by the students are as follows:

• Understanding of the basic principles of NMR theory
• Familiarization with the multitude of available NMR experimental techniques, methodologies and protocols (1D NMR, 2D NMR, HR-MAS, CP-MAS, BioNMR, κλπ)
• Sample preparation, acquisition, and processing of NMR spectra
• Structure elucidation of organic compounds by NMR spectroscopy
• Quantitative analysis of complex mixtures (foods, plant extracts, biological samples, polymers/materials, etc.)