Bulletin of the Korean Chemical Society

  • 제34권2호
  • /
  • Pages.426-432
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  • 2013
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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CCl4 Activation Mechanisms by Gas-Phase CHBr•– and CBr2•–: A Comparative Study

  • Liang, Junxi (College of Chemical Engineering, Northwest University for Nationalities) ;
  • Wang, Yanbin (College of Chemical Engineering, Northwest University for Nationalities) ;
  • Hasi, Qimeige (Science Experimental Center, Northwest University for Nationalities) ;
  • Geng, Zhiyuan (Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-related Polymer Materials)
  • 투고 : 2012.08.31
  • 심사 : 2012.11.12
  • 발행 : 2013.02.20
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초록

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.

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피인용 문헌

  1. Reaction of CS2 with CHBr•− and CBr 2 •− in the gas phase: a Theoretical Mechanistic Study vol.11, pp.5, 2014, https://doi.org/10.1007/s13738-013-0404-4