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Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?open access
- Authors
- Choe, Joong Chul
- Issue Date
- 20-Nov-2013
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- G3//B3LYP calculation; RRKM calculation; Kinetics; Reaction pathway
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.34, no.11, pp 3249 - 3252
- Pages
- 4
- Indexed
- SCI
SCIE
SCOPUS
KCI
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 34
- Number
- 11
- Start Page
- 3249
- End Page
- 3252
- ISSN
- 0253-2964
1229-5949
- 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(+center dot) and each MP+center dot hardly occurs before their dissociations.
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Related Researcher
- Choe, Joong Chul
- College of Natural Science (Department of Chemistry)