Does the gaseous aniline cation isomerize to methylpyridine cations before dissociation?

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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 languageEnglish
Pages (from-to)3249-3252
Number of pages4
JournalBulletin of the Korean Chemical Society
Volume34
Issue number11
DOIs
StatePublished - 20 Nov 2013

Keywords

  • G3//B3LYP calculation
  • Kinetics
  • Reaction pathway
  • RRKM calculation

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