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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	PDF

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