Rep:Mod1:sherwingoh1
Semi-Empirical Molecular Orbital Theory Modelling
Regioselective Addition of Dichlorocarbene
The dimerisation of cyclopentadiene and hydrogenation of the dimer were investigated via energy minimisation using the MM2cite force field in ChemBio3D Ultra 12.0cite.
A comparison of the energies of the possible products was conducted to determine their relative stabilities, and hence predict the mode and outcome of reaction.
Orbital Control of Reactivity
HOMO-1
 |
HOMO
 |
| LUMO
|
LUMO+1
|
LUMO+2
|
Vibrational Frequencies
| Bond | Dichlorocarbene | Dihydrodichlorocarbene |
|---|---|---|
| C-Cl / cm-1 | 770.9 | 775.0 |
| C=C (Cl) / cm-1 | 1757.3 | 1758.1 |
| C=C (H) / cm-1 | 1736.98 |