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- Title
Does the m-Nitrotoluene Cation Isomerize to the o- and p-Isomers before Dissociation?
- Authors
Choe, Joong Chul
- Abstract
The article focuses on a research related to isomerization of m-nitrotoluene cation to the o- and p-isomers before dissociation. Topics include predicting competition between interconversion and dissociation based on the calculated potential energy surfaces (PESs); shift of the methyl group of o-nitrotoluene and the unrestricted B3LYP level of the density functional theory (DFT); isomerization and dissociation pathways of nitrotoluene; and calculating the k(E) curves for the reactions.
- Subjects
NITROTOLUENE; ISOMERS; DISSOCIATION (Chemistry); ISOMERIZATION; POTENTIAL energy surfaces; DENSITY functional theory
- Publication
Bulletin of the Korean Chemical Society, 2016, Vol 37, Issue 6, p977
- ISSN
0253-2964
- Publication type
Article
- DOI
10.1002/bkcs.10798