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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 7
BKCSDE 32(7)
July 20, 2011 

Loss of HCN from the Pyrazine Molecular Ion: A Theoretical Study
Sun Hwa Jung, Min Kyoung Yim, Joong Chul Choe *
Potential energy surface, G3//B3LYP calculation, RRKM calculation, Kinetics, Reaction pathway
The potential energy surface (PES) for the loss of HCN or HNC from the pyrazine molecular ion was determined based on quantum chemical calculations using the G3//B3LYP method. Four possible dissociation pathways to form four C3H3N+• isomers were examined. A Rice-Ramsperger-Kassel-Marcus quasi-equilibrium theory model calculation was performed to predict the dissociation rate constant and the product branching ratio on the basis of the obtained PES. The resultant rate constant for the HCN loss agreed with the previous experimental result. The kinetic analysis predicted that the formation of CH=CHN≡CH+• + HCN was predominant, which occurred by three consecutive steps, a C–C bond cleavage to form a linear intermediate, a rearrangement to form an H-bridged intermediate, and elimination of HCN.
2301 - 2305
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