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Department of Chemistry

University of Pittsburgh at Johnstown

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Ferrocene

Ferrocene Modeling Exercise

Task 3: Optimize the geometry of ferrocene and the mono- and diacetyl derivatives using MOPAC PM3.

Time: 7 minutes

  1. Optimize the geometry of ferrocene and water using MOPAC PM3
    1. Open the ferrocene molecule: File|Open "ferrocene".
    2. Select Experiment|New
    3. In the Property of: box, select chemical sample.
    4. in the Property box, select optimized geometry.
    5. in the Using box select PM3 geometry.
    6. Click Start.
  2. Optimize the geometry of mono-acetyl ferrocene. 
    1. Open the file: File|Open  "ferrocene-OAc".
    2. Repeat steps 1b through 1f above.
  3. Optimize the geometry of diacetyl ferrocene. 
    1. Open the file: File|Open  "ferrocene-OAc".
    2. Repeat steps 1b through 1f above.

Compute the IR spectrum of ferrocene in the next part of this exercise.