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Line Shape Analysis of NMR

Alok Shaurya CHEM560 5 th December, 2013. Line Shape Analysis of NMR. CHEMICAL EXCHANGE. OUTLINE. NMR Spectra – From Bloch Equations to Line Shape McConnell Modification of Bloch Equations Experimental Technique Final Comments. NMR - From Bloch Equations to Line Shape. B o.

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Line Shape Analysis of NMR

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  1. Alok Shaurya CHEM560 5th December, 2013 Line Shape Analysis of NMR

  2. CHEMICAL EXCHANGE

  3. OUTLINE • NMR Spectra – From Bloch Equations to Line Shape • McConnell Modification of Bloch Equations • Experimental Technique • Final Comments

  4. NMR - From Bloch Equations to Line Shape Bo

  5. NMR - From Bloch Equations to Line Shape

  6. NMR - From Bloch Equations to Line Shape T1 T2

  7. NMR - From Bloch Equations to Line Shape Rotating frame

  8. NMR - From Bloch Equations to Line Shape Lorentzian Line shape

  9. Chemical Exchange: McConnell Modification Case study of a first order reaction

  10. Experimental Technique • Record spectra at various temperature, find νA and νB • Simulate spectra, and find the best fit for the experimental data using regression analysis • Extrapolate rates at different temperature and use them to draw Eyring or Arhenius plot.

  11. Experimental Technique Various systems that have been studied using this technique

  12. Final Comments • Equations may seem dire but the underlying principles are not... • This technique can only be used to study processes in equilibrium. • This technique can be used for any NMR active nuclei. • There are few softwares for simulation of NMR spectra and line shape analysis on internet. • The final equation will change if the order of reaction changes. • A quantum mechanical formalism (DFT based) of this technique is in literature and is more powerful that classical approach.

  13. Further reading • Dynamic NMR Spectroscopy, J. Sandstrom, Academic Press 1982

  14. THANK YOU

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