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Department of Chemistry

University of Pittsburgh at Johnstown

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Ferrocene

Ferrocene Modeling Exercise

Task: 2a Modify ferrocene to make monoacetyl ferrocene

Time: 2 minutes

  1. Select File|Open and open the file for the the mono-acetylated derivative, "ferrocene-OAc".

  2. Modify one of the cyclopentadiene rings.
    1. Select one of the hydrogen atoms on the cyclopentadiene ring and change to carbon.
    2. Add the carbonyl oxygen and carbon of the methyl group.
    3. Check the hybridization on each atom. Adjust the bond order
  3. Using the Select tool, click on the carbon of the acetyl group. Holding down the Shift key, click on the oxygen and methyl carbon. All three atoms are selected.
  4. Fix the geometry by selecting  Beautify|Comprehensive. 
  5. To save your finished product,  select File|Save.
  6. Use the mono acetyl derivative as the starting point for the diacetyl derivative. Save a second time, with the new name. Select File|Save "ferrocene-2OAc".

In the next step you will add an acetyl group to the second cyclopentadiene ring.