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 |
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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