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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 12
BKCSDE 33(12)
December 20, 2012 

 
Title
Loss of HCN from the Pyrimidine Molecular Ion: A Computational Study
Author
Min Kyoung Yim, Sun Hwa Jung, Myung Soo Kim, Joong Chul Choe*
Keywords
G4 calculation, RRKM calculation, Kinetics, Reaction pathway
Abstract
The potential energy surface (PES) for the loss of HCN from the pyrimidine molecular ion has been explored using quantum chemical calculations. Possible reaction pathways to form five C3H3N+• isomers have been obtained with Gaussian 4 model calculations. The rate constant for the HCN loss and the product branching ratio have been calculated using the Rice-Ramsperger-Kassel-Marcus theory on the basis of the obtained PES. The resultant rate constant agrees with the previous experimental result. By a kinetic analysis, it is proposed that the formation of CH=CHC≡NH+• is favored near the dissociation threshold, while the formation of CH=CHN≡CH+• is favored at high energies.
Page
4098 - 4102
Full Text
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