Molecular Modeling Center

Analice Sowell, '02, sits at one of two new computers equipped with the Spartan '02 Molecular Modeling software. This software allows students and faculty to construct models of molecules and then perform quantum mechanical calculations. Among the possible calculations are molecular vibrations. Selecting one of the vibrations will cause the model to vibrate in that mode, showing which atoms are involved. These new computers and the Spartan software were a gift from a generous friend of the department.

The following three models of the simple molecule water show some of the capabilities of Spartan '02.
Tube model
Ball and stick
Space filling

All structures can be displayed in these three versions as well as others.

For relatively small molecules, Spartan '02 can calculate the molecular vibrations and show the motion of the molecule as you click on each of the frequencies.

For Examples in:

Some Organic Examples

Benzoic acid contributed by Manish Patel.
The attached .pdf file is an assignment for CHEM 212 using the Spartan '02 Software.

Some Biochemistry Examples

This is a view of a dipeptide composed of glycine and alanine was created in Spartan '02 using the Peptide Model kit.

This is a view of a tripeptide composed of glycine, alanine, and valine was created in Spartan '02 using the Peptide Model kit.

Click on a PowerPoint slide presentation on how to construct a Polypeptide using Spartan '02.

Some Inorganic Examples

C60, buckminsterfullerene, Bucky Ball

Carbon nanotube

This ball and stick view of the [bis(phenanthroline)(4-methylpyridine)copper(II)] ion was created using Spartan '02.

This view of vanadium(III) hydroxy squarate dihydrate was also created using Spartan '02. This compound is described in "The Synthesis and Spectroscopic Properties of Vanadium(III) Squarate Trihydrate", S. M. Condren and H. O. McDonald, Inorganic Chemistry, Vol 12, 57(1973).

This ball and stick view of nickel(0) tetracarbonyl was created as part of a Problem Set for CHEM 422. You can follow how it was created with a PowerPoint slide show for Inorganic compounds. This slideshow uses screen captures to illustrate each step.

This view is of the electron density of nickel(0) tetracarbonyl.

In this view the electron density is indicated by an open mess around the ball and stick model.

This view represents the highest occupied molecular orbitals, HOMO, for the nickel(0) tetracarbonyl.

This view represents the lowest unoccupied molecular orbitals, LUMO, for the nickel(0) tetracarbonyl.

This view shows the electrostatic potential of the molecule of nickel(0) tetracarbonyl.