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Isomerization and Dissociation of the Acrylonitrile Radical Cation: A Theoretical Study
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  • Isomerization and Dissociation of the Acrylonitrile Radical Cation: A Theoretical Study
  • Isomerization and Dissociation of the Acrylonitrile Radical Cation: A Theoretical Study
저자명
Jung. Sun-Hwa,Lee. Gee-Hyung,Choe. Joong-Chul
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 11호|pp.3873-3879 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $H^{ullet}$, $H_2$, $CN^{ullet}$, HCN, and HNC were proposed. The $C_3H_2N^+$ ion formed by loss of $H^{ullet}$ was predicted as a mixture of $CH{equiv}C-C=NH^+$, $CH{equiv}C-N{equiv}CH^+$, and $CH_2=C-C{equiv}N^+$. Furthermore $CH{equiv}C-C{equiv}N^{+{ullet}}$ was formed mainly by a consecutive 1,2-H shift and 1,2-H2 elimination.