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Department of Chemistry

University of Pittsburgh at Johnstown

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Ferrocene

Ferrocene Modeling Exercise

Task: 2b Modify  acetylferrocene to make diacetyl ferrocene.

Time: 2 minutes

  1. Select File|Open and open the file for the the di-acetylated derivative, "ferrocene-2OAc".
  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. Save the molecule.  Select File|Save.

 

In the next Task you will optimize the geometry of ferrocene and the two acetyl derivatives.