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

Bulletin of the Korean chemical society

Joong Chul Choe¹ 

关键词: G3//B3LYP calculation;    RRKM calculation;    Kinetics;    Reaction pathway;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown