Rep:FD915 TRANSITION JMOLS
Butadiene HOMO |
Butadiene LUMO |
Ethene HOMO |
Ethene LUMO |
MO 16 |
MO 17 |
MO 18 |
MO 19 |
MO 40 - Endo Transition State |
MO 41 - Endo Transition State |
MO 42 - Endo Transition State |
MO 43 - Endo Transition State |
| Energies for Endo Reaction of Xylylene and Sulfur Dioxide | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |
| Energies for Exo Reaction of Xylylene and Sulfur Dioxide | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |
| Energies for Cheletropic Reaction of Xylylene and Sulfur Dioxide | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |
| Energies for Endo Reaction of Xylylene and Sulfur Dioxide at alternate cis-butadiene site | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |
| Energies for Exo Reaction of Xylylene and Sulfur Dioxide at alternate cis-butadiene site | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |
| Energies for Cheletropic Reaction of Xylylene and Sulfur Dioxide at alternate cis-butadiene site | |
|---|---|
| Molecule | Gibbs Free Energy (kJ/mol) |
| Xylylene | 467.460 |
| Sulfur Dioxide | -311.421 |
| Xylylene and Sulfur Dioxide | 156.039 |
| Endo Transition State | -1,313,621.479 |
| Endo Product | -1,313,848.695 |