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CCl4 Activation Mechanisms by Gas-Phase CHBr?? and CBr2??: A Comparative Study
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  • CCl4 Activation Mechanisms by Gas-Phase CHBr?? and CBr2??: A Comparative Study
  • CCl4 Activation Mechanisms by Gas-Phase CHBr?? and CBr2??: A Comparative Study
저자명
Liang. Junxi,Wang. Yanbin,Hasi. Qimeige,Geng. Zhiyuan
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 2호|pp.426-432 (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 mechanisms concerning C-Cl activation of $CCl_4$ by $CHBr^{{cdot}-}$ and $CBr{_2}^{{cdot}-}$ have been comparatively investigated in theory. Optimized geometries and frequencies of all stationary points on PES are obtained at the BhandHLYP/aug-cc-pVTZ level of theory, and then the energy profiles are refined at the QCISD(T) method with the aug-cc-pVTZ basis by using the BhandHLYP/aug-cc-pVTZ optimized geometries. Our calculated findings suggest that in the title reactions the major mechanisms consist of both Cl-abstraction and $S_N2$ substitution reactions. Also, a succeeding pathway described by electron transfer was revealed before the initial Cl-abstraction products separate. Those are consistent with relevant experimental results.