Rep:Zw4415:TS
| Gibbs free energy (Hatree) | Gibbs free energy (kJ/mol) | |
|---|---|---|
| Xylylene | 0.178134 | 467.6908 |
| SO2 | 0.118614 | 311.4211 |
| EXO TS | 0.092078 | 241.7508 |
| ENDO TS | 0.090558 | 237.76 |
| Cheletropic TS | 0.099062 | 260.0873 |
| EXO product | 0.021456 | 56.33273 |
| ENDO product | 0.021696 | 56.96285 |
| Cheletropic product | -0.000002 | -0.00525 |
| Exo DA reaction | Endo DA reaction | Cheletropic reaction | |
|---|---|---|---|
| Reaction coordinate from IRC | |||
| IRC energy calculation |
| cis-Butadiene | Ethene | Transition State | Product | Bond length | Bond order | |
|---|---|---|---|---|---|---|
| image di | image ene | image ts | img product | |||
| C1-C2 | - | - | 2.11484 | 1.53580 | decrease | forming |
| C2-C3 | - | 1.32731 | 1.38205 | 1.53764 | increase | breaking |
| C3-C4 | - | - | 2.11485 | 1.53579 | decrease | forming |
| C4-C5 | 1.33529 | - | 1.37977 | 1.49261 | increase | breaking |
| C5-C6 | 1.46826 | - | 1.41113 | 1.33306 | decrease | forming |
| C6-C1 | 1.33537 | - | 1.37972 | 1.49261 | increase | breaking |