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中文摘要：
采用UB3LYP／6—311＋＋G（d，p）／／UB3LYP／6—31G（d）方法对H2NO^.自由基和顺-2-丁烯反应的势能面进行了研究，发现了三类共5条可能的反应通道：L4-Ⅰ和L4-Ⅱ（夺加成），LJ4—Ⅲ和14—Ⅳ（加成-加成-消除），L4-Ⅴ（加成-加成-消除-催化转换）．动力学分析表明，该反应为加成-加成-消除过程．
英文摘要：
Nitroxyl（〉NO^-） radicals have received considerable attention due to their importance in various fields, e.g. , combustion, organic synthesis, biological systems. In this paper, the UB3LYP/6-311 ＋ ＋ G（d, p）//UB3LYP/6-31G（d） study was performed on the complex reaction potential energy surfaces of H2NO^. radicals with cis-2-butene with an attempt to understand the possible reaction mechanism. Three types, five distinct elementary channels were revealed as： L4-Ⅰ and L4-Ⅱ （abstraction-addition） , L4-Ⅲ and L4-Ⅳ （addition-addition-elimination）, L4-Ⅴ （addition-addition-elimination-catalyzed conversion）. The kinetic analysis demonstrated that the title reaction undergoes the addition-addition-elimination mechanism（L4-Ⅳ）. The present results are expected to provide useful information for understanding the selective oxidation of unsaturated hydrocarbons by such type of oxygen-mediated radicals.
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