Theoretical investigation of product channels in the CH3O2+Brreaction

Francisco JS; Crowley JN

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Theoretical investigation of product channels in the CH3O2+Brreaction

机译：CH3O2 +溴化反应产物通道的理论研究

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Several reaction pathways on the potential energy surface (PES) for the reaction of CH3O2 radicals with Br atoms are examined using both ab initio and density functional methods. Analysis of the PES suggests the presence of the stable intermediates CH3OOBr and CH3OBrO. CH3OOBr is calculated to be more stable than CH3OBrO by 9.7 kcal mol(-1) with a significant barrier preventing formation of CH3OBrO via isomerization of CH3OOBr. The relative importance of bi- and termolecular product channels resulting from the initially formed CH3OOBr adduct are assessed based on calculated barriers to the formation of CH2OO + HBr, CH3O + BrO, CH3Br + O-2, and CH2O + HOBr.

机译：CH3O2自由基与Br原子反应的势能面（PES）上的几种反应途径均使用从头算和密度泛函方法进行了研究。对PES的分析表明存在稳定的中间体CH3OOBr和CH3OBrO。通过9.7 kcal mol（-1），计算出CH3OOBr比CH3OBrO更稳定，并且具有显着的阻隔作用，可防止通过CH3OOBr的异构化形成CH3OBrO。基于计算出的CH2OO + HBr，CH3O + BrO，CH3Br + O-2和CH2O + HOBr的形成障碍，评估了最初形成的CH3OOBr加合物产生的双分子和分子产物通道的相对重要性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第10期|共7页
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Francisco JS; Crowley JN;
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SUNRISE EXPERIMENT 1992; CLO SELF-REACTION; CONFORMERIC STRUCTURES; 298 K; OZONE; KINETICS; TROPOSPHERE; RADICALS; CH3O; THERMOCHEMISTRY;

机译：1992年SUNRISE实验;CLO自反应;共形结构;298 K;臭氧;动力学;对流层;自由基;CH3O;热化学;

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Theoretical investigation of product channels in the CH3O2+Brreaction

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