Rep:Mod:WWX921012
Experiment 1C:Advanced molecular modelling and assigning the absolute configuration of an epoxide
The Hydrogenation of the Cyclopentadiene Dimer
A cyclopentadiene goes through a cyclodimerisation to specifically produce a endo dimer(molecule 2) rather than a exo dimer( molecule 1). The first aim of this experiment is to discuss whether this reaction is kinetically or thermodynamically controlled. Also, the hydrogenation of the endo dimer innitially gives one of the molecules 3 and 4. The preference will also be investigate. In order to achieve these, firstly on ChmBio3D the molecules 1-4 will be defined and their geometries abd energies will be optimised using the MMFF94(s) force field option.
The following table sumarised the data from the calculation.
| property | molecule 1 | molecule 2 | molecule 3 | molecule 4 |
|---|---|---|---|---|
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |
| 储存格 | 储存格 | 储存格 | 储存格 | 储存格 |