Abstract
We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between AN+. and each MP+. hardly occurs before their dissociations.
| Original language | English |
|---|---|
| Pages (from-to) | 3249-3252 |
| Number of pages | 4 |
| Journal | Bulletin of the Korean Chemical Society |
| Volume | 34 |
| Issue number | 11 |
| DOIs | |
| State | Published - 20 Nov 2013 |
Keywords
- G3//B3LYP calculation
- Kinetics
- Reaction pathway
- RRKM calculation