Atmospheric Oxidation Mechanism of Bromoethane

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• 作者：Mó ; nica Martí ; nez-Avil&eacute ; s ; Claudette M. Rosado-Reyes ; Joseph S. Francisco
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：November 15, 2007
• 年：2007
• 卷：111
• 期：45
• 页码：11652 - 11660
• 全文大小：399K
• 年卷期：v.111,no.45(November 15, 2007)
• ISSN：1520-5215

文摘

A mechanism for the atmospheric oxidation of bromoethane is proposed from an ab initio study. Using CCSD(T)/6-311++G(2df,2p)//MP2/6-31G(d) level of theory, the structure and energetics of the 35 species andtransition states involved in the atmospheric oxidation of bromoethane are examined. From these calculations,reaction enthalpies and activation energies to characterize the potential energy surface of the proposedmechanism for the complete atmospheric degradation of bromoethane are determined. The studies revealedthat the hydrogen abstraction from the carbon has the lowest activation energy barrier of all the possibleabstractions, making this pathway the most energetically favored pathway for the atmospheric oxidation process.The brominated species that result from the oxidation at the carbon are BrC(O)CH₃ and BrC(O)H. Otherspecies resulting from oxidation initiated at the carbon are also identified.