Exercises with NMR Analyzer

Simulate Proton NMR of ethanol

  1. Run Macro for creating spin system (File|Auto)

  2. Enter information

  3. Enter Number of Spins: (6)

  4. Enter Chemical Shift for each nuclei
    1. OH 5.0 ppm
    2. CH2 3.7 ppm (Enter twice)
    3. CH3 1.2 ppm (Enter three times)

  5. Enter Coupling Constants in appropriate locations in matrix (2-4, 2-4, 2-6, 3-4, 3-5, 3-6). 8 Hz.

  6. Additional Signals (None for this system)

  7. Calculate

  8. Display Spectrum

  9. Set Spectrum parameters for Lorentzian plot and change display range if appropriate.

  10. Change Spectrometer Frequency

  11. Recalculate spectrum (Calculations|Generate Basis), (Calculations|Generate Hamiltonian), (Calculations|Diagonalize), (Calculations|Calculate).

  12. Display New Spectrum (Display|Spectrum)

  13. To zoom go back to (Display|Spectrum) and change Minimum Shift or Maximum Shift.

Simulate 2-methyl-1-propanol

Since this system has more than 7 spins, NMR Analyzer can not calculate second order interactions for the coupling. The first order spectrum may be displayed using the "Additional Signals" feature.
  1. Clear the previous data (File|New)

  2. Enter the signals (Parameters|Additional Signals)

    Shift Multiplicity J (Hz) H's
    3.4 doublet 8 2
    2.1 singlet 0 1
    1.7 heptuplet 8 1
    0.9 doublet 8 6

  3. Calculate

  4. Display Spectrum

  5. Change Spectrometer Frequency, Calculate, & Display

Simulate Crotonaldehyde (Page 4-16 in lecture notes)

Crotonaldehyde has a relatively complex splitting pattern. Since there are only 4 spins in this system, NMR Analyzer can calculate the second order interactions.
  1. Clear the previous data (File|New)

  2. Enter the following spin system (File|Auto)

    Proton Shift Multiplicity a b c d
    a2.0 3 5.0 1.6
    b6.9 1 5.0 15.0 0.4
    c6.0 1 1.6 15.0 7.6
    d7.6 1 0.4 7.6

  3. Change Frequency, Recalculate, and Display.

This page is maintained by
Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013

Please send any comments, corrections, or suggestions to svanbram@science.widener.edu.

This page has been accessed times since 1/5 /96 .
Last Updated Monday, May 26, 1997 11:53:55.