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RISS 인기검색어
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- 저자 : Qimeige Hasi (검색결과 2 건)
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Liang, Junxi,Wang, Yanbin,Hasi, Qimeige,Geng, Zhiyuan Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.2
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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Cl4 Activation Mechanisms by Gas-Phase CHBr•– and CBr2•–: A Comparative Study
Liang Junxi,Wang Yanbin,Qimeige Hasi,Geng Zhiyuan 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.2
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.
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