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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 3
BKCSDE 35(3)
March 20, 2014 

Dissociation of the Pyridazine Molecular Ion
Min Kyoung Yim, Sun Hwa Jung, Joong Chul Choe*
G3//B3LYP calculation, RRKM calculation, Kinetics, Reaction pathway
We have explored the potential energy surface for the dissociation of the pyridazine molecular ion using G3 model calculations. The pathways have been obtained for the formation of five possible C4H4 +• isomers by the loss of N2 and the consecutive H• loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N2, which is formed via the allenylcarbene radical cation, and CH2=C–C≡CH+ is the predominant product in the consecutive H• loss.
721 - 724
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