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- Title
Decarbonylation of the 2-Hydroxypyridine Radical Cation: A Computational Study.
- Authors
Joong Chul Choe
- Abstract
The potential energy surface (PES) for the dissociation of the 2-hydroxypyridine (2-HP) radical cation was determined from G3//B3LYP calculations, including the loss of CO, HCN, and HNC. The formation of the 1H-pyrrole radical cation by decarbonylation through a more stable tautomer, the 2-pyridone (2-PY) radical cation, was the most favorable dissociation pathway. Kinetic analysis by the Rice-Ramsperger-Kassel-Marcus model calculations was carried out based on the obtained PES. It is proposed that the dissociation occurs after a rapid tautomerization to 2-PY*+, and that most of the ions generated by ionization of 2-HP have the structure of 2-PY*+, at equilibrium above the tautomerization barrier.
- Subjects
DECARBONYLATION; POTENTIAL energy surfaces; DISSOCIATION (Chemistry); PYRIDONE; RADICAL cations; RICE-Ramsperger-Kassel theory
- Publication
Bulletin of the Korean Chemical Society, 2014, Vol 35, Issue 10, p3021
- ISSN
0253-2964
- Publication type
Article
- DOI
10.5012/bkcs.2014.35.10.3021