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http://dx.doi.org/10.5012/bkcs.2013.34.11.3249

Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?  

Choe, Joong Chul (Department of Chemistry, Dongguk University-Seoul)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.11, 2013 , pp. 3249-3252 More about this Journal
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 $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.
Keywords
G3//B3LYP calculation; RRKM calculation; Kinetics; Reaction pathway;
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