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http://dx.doi.org/10.5012/bkcs.2013.34.2.426

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)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.2, 2013 , pp. 426-432 More about this Journal
Abstract
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.
Keywords
Carbene radical anion; C-Cl activation; Density functional theory (DFT);
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