Assignment 2

Second Exercise

Fire up PCModel and work through any three of the Tutorials beginning on page 27 of the PCModel manual. These include:

Equatorial methylcyclohexane
Axial methylcyclohexane
Methyl trans-decalin
(Also demonstrating the use of COMPARE structure)
Rotational barrier for the ethyl in ethylcyclohexane relative to the ring, using the dihedral driver
Benzene and biphenyl; VESCF p calculations
Metals and coordination - ferrocene
Hydrogen bonding and docking - the methanol dimer
Transition state modeling - the Diels-Alder reaction

As you complete each exercise, e-mail a copy of the .pcm structure file to me. For the dihedral drive calculation, a single structure from somewhere in the middle of the drive, will suffice.

Altogether, these exercises should not require more than 1-1.5 hours. They are intended simply to familiarize you with the operation of the program and the kinds of things that can be computed with it.

This page last modified 12:56 PM on Monday May 15th, 2006.
Webmaster, Department of Chemistry, University of Maine, Orono, ME 04469