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Dissociation of the Pyridazine Molecular Ionopen access
- Authors
- Yim, Min Kyoung; Jung, Sun Hwa; Choe, Joong Chul
- Issue Date
- 20-Mar-2014
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- G3//B3LYP calculation; RRKM calculation; Kinetics; Reaction pathway
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp 721 - 724
- Pages
- 4
- Indexed
- SCI
SCIE
SCOPUS
KCI
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 35
- Number
- 3
- Start Page
- 721
- End Page
- 724
- ISSN
- 0253-2964
1229-5949
- Abstract
- 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+center dot isomers by the loss of N-2 and the consecutive H-center dot loss. It is predicted that the methylenecyclopropene radical cation is the predominant product in the loss of N-2, which is formed via the allenylcarbene radical cation, and CH2=C-C CH+ is the predominant product in the consecutive H-center dot loss.
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Related Researcher
- Choe, Joong Chul
- College of Natural Science (Department of Chemistry)