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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 10
BKCSDE 35(10)
October 20, 2014 

 
Title
Decarbonylation of the 2-Hydroxypyridine Radical Cation: A Computational Study
Author
Joong Chul Choe
Keywords
2-Pyridone ion, Potential energy surface, G3 calculation, RRKM calculation, Kinetics
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 1Hpyrrole 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.
Page
3021 - 3024
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