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Department of Chemistry

University of Pittsburgh at Johnstown

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Ferrocene

Ferrocene Modeling Exercise

Task 4: Generate and display the IR spectra of ferrocene and the mono- and diacetyl derivatives. 

Time: 7 minutes

  1. Open the optimized file: File|Open "ferrocene".
  2. Generate and tabulate the IR Spectrum.
    1. Select Experiment|New.
    2. Select:
      1. Property of: Chemical Sample
      2. Property: IR transitions
      3. Using: MOPAC PM3 FORCE
      4. Click Start.
    3. The calculation window opens.  Information about the progress of the experiment scrolls in the window.  When the calculation is done, it will say "Tabulation complete".
    4. Save the molecule after the calculations are complete.
    5. Save the file: File|Save
  3. To visualize the spectrum, select Analyze|IR Transitions. 
  4. If you are unsure about what to do here, check the tutorial on IR Spectral.  It will open in a new window.
  5. When you have finished viewing the spectrum, close the Windows.  Select No when asked if you wish to change the settings.
  6. Repeat steps 1 through 4 for the mono- and di-acetyl ferrocene derivatives.
  7. Compare the computed spectra with those you obtained in the laboratory preparation.  This will aid in making assignments.

In the last task you will  generate the UV-Visible spectra of ferrocene, mono- ferrocene and di-acetyl ferrocene.