Abstract. You will optimize the structure of acetone
and of acetamide using a semiempirical method. You will then analyze various
differences between the molecular and electronic structures of these species.
The results should be germane to the usual resonance descriptions of these
molecules.
Procedure. Build and optimize
acetone and acetamide. Analyze the bonding parameters, bond orders, and
charge distribution in these molecules, and do torsional analyses about
the CO-CH3 and CO-NH2. In the results table record
the method used, and the parameters described above for these molecules.
Note the energy barrier to torsion for the two alpha bonds. How well does
acetamide resemble its putative zwitterionic resonance structure?
Results.
| Acetone Torsional Barrier | ||
| Acetamide Torsional Barrier |
