Further Explorations of Molecules Using WebMo - Part 2


In this section, you will learn about Charge Distribution in Aromatic Compounds.

Click here to see a video demo of how to calculate the heat of formation value by using AM1. In order to play these videos, you should have flashplayer plugin installed. You can download the plugin from here

Benzene
1. Use the guest account (username: guest, password: guest) to log in the WebMO demo site.
Click New Job -> Open Editor. A small window opens where you build molecules.

2. Build a molecule of benzene. Be sure to alternate the double bonds. Clean up the structure by selecting CleanUp -> Comprehensive- Mechanics.

3. As you did in Part 1, perform a geometry optimization using Gaussian (PM3), then calculate the molecular orbitals using Gaussian and PM3.

4. View the Electron Density and Electrostatic Potential. If you hold down the Shift key and click and drag with the mouse, you can zoom in and out.

5. Based on the Electrostatic Potential, draw a sketch of how you believe benzene molecules would stack together in the solid state.

Pyridine
1. Use the guest account (username: guest, password: guest) to log in the WebMO demo site.
Click New Job -> Open Editor. A small window opens where you build molecules.

2. Build a molecule of pyridine. Be sure to alternate the double bonds. Clean up the structure by selecting CleanUp -> Comprehensive- Mechanics.

3. As you did in Part 1, perform a geometry optimization using Gaussian (PM3), then calculate the molecular orbitals using Gaussian and PM3.

4. View the Electron Density and Electrostatic Potential. If you hold down the Shift key and click and drag with the mouse, you can zoom in and out.

5. Describe the differences between the benzene and pyridine charge distribution. What causes this difference?

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