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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 2
BKCSDE 34(2)
February 20, 2013 

Cl4 Activation Mechanisms by Gas-Phase CHBr•– and CBr2•–: A Comparative Study
Liang Junxi, Wang Yanbin*, Qimeige Hasi, Geng Zhiyuan
Carbene radical anion, C-Cl activation, Density functional theory (DFT)
The mechanisms concerning C-Cl activation of CCl4 by CHBr•– and CBr2 •– 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 SN2 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.
426 - 432
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