Computational study on the mechanisms and reaction pathways of the CX3O2 + Br (X = F and Cl) reactions
Computational study on the mechanisms and reaction pathways of the CX3O2 + Br (X = F and Cl) reactions
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CX3O2 Br（X = F和Cl）反应机理和反应路径的计算研究
DOI：
10.1016/j.jfluchem.2013.04.006
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发表时间：
2013-09
影响因子：
1.9
通讯作者：
Junhong Dai
中科院分区：
文献类型：
--
作者：
Jinhu Liu;Dalei Zhang;Rongshun Wang;Junhong Dai
用量子化学方法研究了CX3O2（X= F和Cl）与溴原子的反应机理。结果表明，标题反应可以在单线态和三重态势能面上发生。在单重态聚醚上，最有利的产物是CX3OOBr (IM1)，它是通过cx3o2与Br的无阻碍结合而形成的。对于ccl300 + Br反应，ccl30 + BrO、CCl2O + ClOBr、ClOCCl2OBr、CCl2O + Cl + OBr等其他产物在不同条件下都有一定的贡献。在三重态PES上，存在取代和直接抽象机制，但与单线态PES相比可以忽略不计。时间依赖密度泛函理论（TDDFT）计算表明，CX3OOBr在阳光下容易发生光解。
The mechanisms for the reactions of CX3O2(X= F and Cl) with atomic bromine were studied using quantum chemistry methods. The result indicates that the title reactions could take place on the singlet and triplet potential energy surfaces (PES). On singlet PES, the most favourable product is CX3OOBr (IM1) formed via a barrierless of CX3O2association with Br. As for the CCl3OO + Br reaction, other products such as CCl3O + BrO, CCl2O + ClOBr, ClOCCl2OBr and CCl2O + Cl + OBr could make certain contributions in different conditions. On the triplet PES, substitution and direct abstraction mechanisms were located, but it could be negligible compared with that on the singlet PES. Time Dependent Density Functional Theory (TDDFT) calculation indicates that CX3OOBr could take photolysis easily under the sunlight.
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影响因子：
11.4
作者：
T. Wallington;W. Schneider
通讯作者：
T. Wallington;W. Schneider
DOI：
10.1039/b501903f
发表时间：
2005-05
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
C. Bale;C. E. Canosa-mas;D. Shallcross;R. Wayne
通讯作者：
C. Bale;C. E. Canosa-mas;D. Shallcross;R. Wayne
影响因子：
1.5
作者：
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通讯作者：
Roland Gutbrod;S. Meyer;M. Rahman;R. N. Schindler
影响因子：
2.8
作者：
A. Bhatnagar;R. Carr
通讯作者：
A. Bhatnagar;R. Carr
影响因子：
2.8
作者：
C. Bourbon;M. Brioukov;B. Hanoune;J. Sawerysyn;P. Devolder
通讯作者：
C. Bourbon;M. Brioukov;B. Hanoune;J. Sawerysyn;P. Devolder