Week #1 (Due Sunday, Jan. 18)

1. Read the following article:

Lipkowitz, K. B., J. Chem. Ed. 72, 1070 (1995)

A discussion question will be posted on the Oncourse site Wednesday.

2. The following exercise utilizes the Spartan Essentials modeling program. Record your output as a Word file and submit by deadline.

1. Construct the chair and boat forms of cyclohexane and save them for input into a Spartan calculation.
2. Using SYBYL calculate the equilibrium geometry and record the energy. Repeat the calculation with the MMFF model and the input files.
3. Compare your results with experimental values. Which model, SYBYL or MMFF, is more accurate? Are they both qualitatively correct?

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