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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 11
BKCSDE 34(11)
November 20, 2013 

Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?
Joong Chul Choe
G3//B3LYP calculation, RRKM calculation, Kinetics, Reaction pathway
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.
3249 - 3252
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