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Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?
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7초록
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.
키워드
G3//B3LYP calculation; RRKM calculation; Kinetics; Reaction pathway; MOLECULAR ION; RESOLVED PHOTODISSOCIATIONS; TOLUENE
- 제목
- Does the Gaseous Aniline Cation Isomerize to Methylpyridine Cations Before Dissociation?
- 저자
- Choe, Joong Chul
- 발행일
- 2013-11-20
- 유형
- Article
- 권
- 34
- 호
- 11
- 페이지
- 3249 ~ 3252