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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 11
BKCSDE 32(11)
November 20, 2011 

Isomerization and Dissociation of the Acrylonitrile Radical Cation: A Theoretical Study
Sun Hwa Jung, Gee-Hyung Lee, Joong Chul Choe *
Potential energy surface, CBS calculation, RRKM calculation, Kinetics, Reaction pathway
The potential energy surface (PES) for the isomerizations and dissociations of the acrylonitrile radical cation was determined from the CBS-QB3 and CBS-APNO calculations. The Rice-Ramsperger-Kassel-Marcus model calculations were performed based on the PES in order to predict the competitions among the dissociation channels. The mechanisms for the loss of H•, H2, CN•, HCN, and HNC were proposed. The C3H2N+ ion formed by loss of H• was predicted as a mixture of CH≡C–C=NH+, CH≡C–N≡CH+, and CH2=C– C≡N+. Furthermore CH≡C–C≡N+• was formed mainly by a consecutive 1,2-H shift and 1,2-H2 elimination.
3873 - 3879
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